2-[[2-(cyanomethyl)benzoyl]-methylamino]acetic acid

C12H12N2O3 — CID 82179366

IUPAC2-[[2-(cyanomethyl)benzoyl]-methylamino]acetic acid
SMILESCN(CC(=O)O)C(=O)c1ccccc1CC#N
InChIInChI=1S/C12H12N2O3/c1-14(8-11(15)16)12(17)10-5-3-2-4-9(10)6-7-13/h2-5H,6,8H2,1H3,(H,15,16)
InChIKeyIFEXMXLRZIAPRR-UHFFFAOYSA-N
MW232.24 g/mol
LogP0.91
Rot. Bonds4

About 2-[[2-(cyanomethyl)benzoyl]-methylamino]acetic acid

2-[[2-(cyanomethyl)benzoyl]-methylamino]acetic acid (PubChem CID 82179366) has the molecular formula C12H12N2O3 and a molecular weight of 232.24 g/mol. Its IUPAC name is 2-[[2-(cyanomethyl)benzoyl]-methylamino]acetic acid.

Molecular Properties

Compound Name2-[[2-(cyanomethyl)benzoyl]-methylamino]acetic acid
PubChem CID82179366
Molecular FormulaC12H12N2O3
Molecular Weight232.24 g/mol
Exact Mass232.08
IUPAC Name2-[[2-(cyanomethyl)benzoyl]-methylamino]acetic acid
SMILESCN(CC(=O)O)C(=O)c1ccccc1CC#N
InChIInChI=1S/C12H12N2O3/c1-14(8-11(15)16)12(17)10-5-3-2-4-9(10)6-7-13/h2-5H,6,8H2,1H3,(H,15,16)
InChIKeyIFEXMXLRZIAPRR-UHFFFAOYSA-N
XLogP0.91
TPSA81.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.24
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[2-(cyanomethyl)benzoyl]amino]acetic acid
CID 82179055
2-(cyanomethyl)-N-methyl-N-(2-pyridin-4-ylethyl)benzamide
CID 82179368
2-[[2-(difluoromethylsulfanyl)benzoyl]-methylamino]acetic acid
CID 43239805
[2-[benzyl(methyl)amino]-2-oxoethyl] 2-(cyanomethyl)benzoate
CID 30557430
2-[methyl-[2-(tribromomethylsulfonyl)benzoyl]amino]acetic acid
CID 18717050
2-(2-cyanophenyl)-N-[2-(cyclopropylamino)-2-oxoethyl]-N-methylbenzamide
CID 78808882
3-(cyanomethyl)-2-methylbenzoic acid
CID 66621142
2-[(3-fluoro-2-methylbenzoyl)-methylamino]acetic acid
CID 122107124
2-(cyanomethyl)-N-[4-(diethylamino)phenyl]benzamide
CID 94806407
2-[(2,5-dimethylbenzoyl)-methylamino]acetic acid
CID 18071913
2-[methyl-[2-(tetrabutyl-λ5-phosphanyl)benzoyl]amino]acetic acid
CID 68745469
2-[methyl-(2-pyrrolidin-1-ylpyridine-3-carbonyl)amino]acetic acid
CID 119346290

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(cyanomethyl)benzoyl]-methylamino]acetic acid?
The IUPAC name of 2-[[2-(cyanomethyl)benzoyl]-methylamino]acetic acid (CID 82179366) is 2-[[2-(cyanomethyl)benzoyl]-methylamino]acetic acid.
What is the SMILES notation for 2-[[2-(cyanomethyl)benzoyl]-methylamino]acetic acid?
The canonical SMILES for 2-[[2-(cyanomethyl)benzoyl]-methylamino]acetic acid is CN(CC(=O)O)C(=O)c1ccccc1CC#N.
What is the InChIKey of 2-[[2-(cyanomethyl)benzoyl]-methylamino]acetic acid?
The InChIKey is IFEXMXLRZIAPRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O3/c1-14(8-11(15)16)12(17)10-5-3-2-4-9(10)6-7-13/h2-5H,6,8H2,1H3,(H,15,16).
What are the key properties of 2-[[2-(cyanomethyl)benzoyl]-methylamino]acetic acid?
2-[[2-(cyanomethyl)benzoyl]-methylamino]acetic acid has a molecular weight of 232.24 g/mol, XLogP of 0.91, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(cyanomethyl)benzoyl]-methylamino]acetic acid is sourced from PubChem (CID 82179366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).