2-[(3-cyanobenzoyl)-cyclopropylamino]acetic acid

C13H12N2O3 — CID 54946205

IUPAC2-[(3-cyanobenzoyl)-cyclopropylamino]acetic acid
SMILESN#Cc1cccc(C(=O)N(CC(=O)O)C2CC2)c1
InChIInChI=1S/C13H12N2O3/c14-7-9-2-1-3-10(6-9)13(18)15(8-12(16)17)11-4-5-11/h1-3,6,11H,4-5,8H2,(H,16,17)
InChIKeyHJSHJGZGLSLEBV-UHFFFAOYSA-N
MW244.25 g/mol
LogP1.25
Rot. Bonds4

About 2-[(3-cyanobenzoyl)-cyclopropylamino]acetic acid

2-[(3-cyanobenzoyl)-cyclopropylamino]acetic acid (PubChem CID 54946205) has the molecular formula C13H12N2O3 and a molecular weight of 244.25 g/mol. Its IUPAC name is 2-[(3-cyanobenzoyl)-cyclopropylamino]acetic acid.

Molecular Properties

Compound Name2-[(3-cyanobenzoyl)-cyclopropylamino]acetic acid
PubChem CID54946205
Molecular FormulaC13H12N2O3
Molecular Weight244.25 g/mol
Exact Mass244.08
IUPAC Name2-[(3-cyanobenzoyl)-cyclopropylamino]acetic acid
SMILESN#Cc1cccc(C(=O)N(CC(=O)O)C2CC2)c1
InChIInChI=1S/C13H12N2O3/c14-7-9-2-1-3-10(6-9)13(18)15(8-12(16)17)11-4-5-11/h1-3,6,11H,4-5,8H2,(H,16,17)
InChIKeyHJSHJGZGLSLEBV-UHFFFAOYSA-N
XLogP1.25
TPSA81.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.25
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-cyano-N-cyclopentyl-N-cyclopropylbenzamide
CID 110872922
2-[tert-butyl-(3-cyanobenzoyl)amino]acetic acid
CID 79266612
3-cyano-N-cyclopropyl-N-(thiophen-2-ylmethyl)benzamide
CID 37484481
3-cyano-N-cyclopropyl-N-(oxolan-3-ylmethyl)benzamide
CID 47209992
3-cyano-N-piperidin-4-yl-N-propylbenzamide
CID 60806422
N-(4-aminocyclohexyl)-3-cyano-N-methylbenzamide
CID 79121217
2-[cyclopropyl-[3-(3-methylbut-2-enoxy)benzoyl]amino]acetic acid
CID 119195282
2-[cyclopropyl-(3,4-dichlorobenzoyl)amino]acetic acid
CID 54946136
3-cyano-N-methyl-N-(1-methylpiperidin-4-yl)benzamide
CID 24706025
3-cyano-N-cyclopropyl-N-pyridin-2-ylbenzamide
CID 110723084
3-(azanylidyne(113C)methyl)(13C)benzoic acid
CID 76973042
2-[cyclopropyl-(3-pyrazin-2-yloxybenzoyl)amino]acetic acid
CID 120517586

Frequently Asked Questions

What is the IUPAC name of 2-[(3-cyanobenzoyl)-cyclopropylamino]acetic acid?
The IUPAC name of 2-[(3-cyanobenzoyl)-cyclopropylamino]acetic acid (CID 54946205) is 2-[(3-cyanobenzoyl)-cyclopropylamino]acetic acid.
What is the SMILES notation for 2-[(3-cyanobenzoyl)-cyclopropylamino]acetic acid?
The canonical SMILES for 2-[(3-cyanobenzoyl)-cyclopropylamino]acetic acid is N#Cc1cccc(C(=O)N(CC(=O)O)C2CC2)c1.
What is the InChIKey of 2-[(3-cyanobenzoyl)-cyclopropylamino]acetic acid?
The InChIKey is HJSHJGZGLSLEBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O3/c14-7-9-2-1-3-10(6-9)13(18)15(8-12(16)17)11-4-5-11/h1-3,6,11H,4-5,8H2,(H,16,17).
What are the key properties of 2-[(3-cyanobenzoyl)-cyclopropylamino]acetic acid?
2-[(3-cyanobenzoyl)-cyclopropylamino]acetic acid has a molecular weight of 244.25 g/mol, XLogP of 1.25, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-cyanobenzoyl)-cyclopropylamino]acetic acid is sourced from PubChem (CID 54946205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).