Structure of Methyl 3-(4-boronobenzamido)propionate (C11H14BNO5)
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Chemical Formula | C11H14BNO5 |
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Molecular Weight | 251.04356 g/mol |
IUPAC Name | {4-[(3-methoxy-3-oxopropyl)carbamoyl]phenyl}boronic acid |
SMILES String | COC(=O)CCNC(=O)c1ccc(cc1)B(O)O |
InChI | InChI=1S/C11H14BNO5/c1-18-10(14)6-7-13-11(15)8-2-4-9(5-3-8)12(16)17/h2-5,16-17H,6-7H2,1H3,(H,13,15) |
InChIKey | NROXSDVUSUSOLU-UHFFFAOYSA-N |
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Chemical Structure Description
A chemical structure of a molecule includes the arrangement of atoms and the chemical bonds that hold the atoms together. The Methyl 3-(4-boronobenzamido)propionate molecule contains a total of 32 bond(s). There are 18 non-H bond(s), 8 multiple bond(s), 6 rotatable bond(s), 2 double bond(s), 6 aromatic bond(s), 1 six-membered ring(s), 1 ester(s) (aliphatic), 1 secondary amide(s) (aromatic), and 2 hydroxyl group(s). Images of the chemical structure of Methyl 3-(4-boronobenzamido)propionate are given below:
The 2D chemical structure image of Methyl 3-(4-boronobenzamido)propionate is also called skeletal formula, which is the standard notation for organic molecules. The carbon atoms in the chemical structure of Methyl 3-(4-boronobenzamido)propionate are implied to be located at the corner(s) and hydrogen atoms attached to carbon atoms are not indicated – each carbon atom is considered to be associated with enough hydrogen atoms to provide the carbon atom with four bonds.
The 3D chemical structure image of Methyl 3-(4-boronobenzamido)propionate is based on the ball-and-stick model which displays both the three-dimensional position of the atoms and the bonds between them. The radius of the spheres is therefore smaller than the rod lengths in order to provide a clearer view of the atoms and bonds throughout the chemical structure model of Methyl 3-(4-boronobenzamido)propionate. Download structure data file (SDF/MOL) file of this compound.
Interactive 3D Visualization
For a better understanding of the chemical structure, an interactive 3D visualization of Methyl 3-(4-boronobenzamido)propionate is provided here.
The Methyl 3-(4-boronobenzamido)propionate molecule shown in the visualization screen can be rotated interactively by keep clicking and moving the mouse button. Mouse wheel zoom is available as well – the size of the Methyl 3-(4-boronobenzamido)propionate molecule can be increased or decreased by scrolling the mouse wheel.
The information of the atoms, bonds, connectivity and coordinates included in the chemical structure of Methyl 3-(4-boronobenzamido)propionate can easily be identified by this visualization. By right-clicking the visualization screen, various other options are available including the visualization of van der Waals surface and exporting to an image file.
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- CAS #: 64-17-5
- Formula: C2H5OH
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Additional Information for Identifying Methyl 3-(4-boronobenzamido)propionate Molecule
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SMILES (Simplified Molecular-Input Line-Entry System) string of Methyl 3-(4-boronobenzamido)propionate
The SMILES string of Methyl 3-(4-boronobenzamido)propionate is COC(=O)CCNC(=O)c1ccc(cc1)B(O)O, which can be can be imported by most molecule editors for conversion back into two-dimensional drawings or three-dimensional models of the Methyl 3-(4-boronobenzamido)propionate.
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Structure Data File (SDF/MOL File) of Methyl 3-(4-boronobenzamido)propionate
The structure data file (SDF/MOL File) of Methyl 3-(4-boronobenzamido)propionate is available for download in the SDF page of Methyl 3-(4-boronobenzamido)propionate, which provides the information about the atoms, bonds, connectivity and coordinates of Methyl 3-(4-boronobenzamido)propionate. The Methyl 3-(4-boronobenzamido)propionate structure data file can be imported to most of the cheminformatics software systems and applications.
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Chemical formula of Methyl 3-(4-boronobenzamido)propionate
The molecular formula of Methyl 3-(4-boronobenzamido)propionate is available in chemical formula page of Methyl 3-(4-boronobenzamido)propionate, which identifies each constituent element by its chemical symbol and indicates the proportionate number of atoms of each element.
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Molecular weight of Methyl 3-(4-boronobenzamido)propionate
The molecular weight of Methyl 3-(4-boronobenzamido)propionate is available in molecular weight page of Methyl 3-(4-boronobenzamido)propionate, which is calculated as the sum of the atomic weights of each constituent element multiplied by the number of atoms of that element in the molecular formula.
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Other names (synonyms) or registry numbers of Methyl 3-(4-boronobenzamido)propionate
The Methyl 3-(4-boronobenzamido)propionate compound may be called differently depending on the various different situations of industrial applications. Below are the list of the other names (synonyms) of Methyl 3-(4-boronobenzamido)propionate including the various registry numbers, if available:
- 4-[(3-methoxy-3-oxopropyl)carbamoyl]phenylboronic acid
- I01-10607
- B-4243
- V9657
- Methyl N-(4-boronobenzoyl)-beta-alaninate
- Methyl 3-(4-boronobenzoylamino)propionate
- RTR-029850
- methyl 3-(4-boronobenzamido)propanoate
- MFCD09475830
- ANW-40573
- (4-((3-Methoxy-3-oxopropyl)carbamoyl)phenyl)boronic acid
- 4-[(3-Methoxy-3-oxopropyl)carbamoyl]benzeneboronic acid
- 957034-76-3
- Methyl 3-(4-boronobenzamido)propionate
Methyl 3-(4-boronobenzamido)propionate Identification Summary Frequently Asked Questions (FAQs)
What’s the chemical formula of Methyl 3-(4-boronobenzamido)propionate? |
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C11H14BNO5 |
How many atoms and what are the elements included the Methyl 3-(4-boronobenzamido)propionate molecule? |
32 atom(s) - 14 Hydrogen atom(s), 11 Carbon atom(s), 1 Nitrogen atom(s), 5 Oxygen atom(s), and 1 Boron atom(s) |
How many chemical bonds and what kind of bonds are included the Methyl 3-(4-boronobenzamido)propionate structure? |
32 bond(s) - 18 non-H bond(s), 8 multiple bond(s), 6 rotatable bond(s), 2 double bond(s), 6 aromatic bond(s), 1 six-membered ring(s), 1 ester(s) (aliphatic), 1 secondary amide(s) (aromatic), and 2 hydroxyl group(s) |
What’s the Methyl 3-(4-boronobenzamido)propionate’s molecular weight? |
251.04356 g/mol |
What’s the SMILES code of Methyl 3-(4-boronobenzamido)propionate? |
COC(=O)CCNC(=O)c1ccc(cc1)B(O)O |
What’s the InChI string of Methyl 3-(4-boronobenzamido)propionate? |
InChI=1S/C11H14BNO5/c1-18-10(14)6-7-13-11(15)8-2-4-9(5-3-8)12(16)17/h2-5,16-17H,6-7H2,1H3,(H,13,15) |
What’s the InChIKey code of Methyl 3-(4-boronobenzamido)propionate? |
NROXSDVUSUSOLU-UHFFFAOYSA-N |