3-[(3-cyanobenzoyl)amino]-3-cyclopropylpropanoic acid

C14H14N2O3 — CID 81361638

IUPAC3-[(3-cyanobenzoyl)amino]-3-cyclopropylpropanoic acid
SMILESN#Cc1cccc(C(=O)NC(CC(=O)O)C2CC2)c1
InChIInChI=1S/C14H14N2O3/c15-8-9-2-1-3-11(6-9)14(19)16-12(7-13(17)18)10-4-5-10/h1-3,6,10,12H,4-5,7H2,(H,16,19)(H,17,18)
InChIKeyJNHCNYGOYJIZGC-UHFFFAOYSA-N
MW258.28 g/mol
LogP1.54
Rot. Bonds5

About 3-[(3-cyanobenzoyl)amino]-3-cyclopropylpropanoic acid

3-[(3-cyanobenzoyl)amino]-3-cyclopropylpropanoic acid (PubChem CID 81361638) has the molecular formula C14H14N2O3 and a molecular weight of 258.28 g/mol. Its IUPAC name is 3-[(3-cyanobenzoyl)amino]-3-cyclopropylpropanoic acid.

Molecular Properties

Compound Name3-[(3-cyanobenzoyl)amino]-3-cyclopropylpropanoic acid
PubChem CID81361638
Molecular FormulaC14H14N2O3
Molecular Weight258.28 g/mol
Exact Mass258.10
IUPAC Name3-[(3-cyanobenzoyl)amino]-3-cyclopropylpropanoic acid
SMILESN#Cc1cccc(C(=O)NC(CC(=O)O)C2CC2)c1
InChIInChI=1S/C14H14N2O3/c15-8-9-2-1-3-11(6-9)14(19)16-12(7-13(17)18)10-4-5-10/h1-3,6,10,12H,4-5,7H2,(H,16,19)(H,17,18)
InChIKeyJNHCNYGOYJIZGC-UHFFFAOYSA-N
XLogP1.54
TPSA90.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.28
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-cyano-N-[(1R)-1-cyclopropylethyl]benzamide
CID 51547055
3-cyano-N-[(1S)-1-cyclopropylethyl]benzamide
CID 51547056
3-cyano-N-(2-cyclopropyl-2-hydroxyethyl)benzamide
CID 63294478
3-[(5-bromothiophene-3-carbonyl)amino]-3-cyclopropylpropanoic acid
CID 81361728
2-[(3-cyanobenzoyl)amino]-4-hydroxybutanoic acid
CID 61242361
3-cyano-N-[(2R)-3-methylbutan-2-yl]benzamide
CID 28831529
3-cyano-N-(2,4-dimethylpentan-3-yl)benzamide
CID 24961543
3-[(3-cyanobenzoyl)amino]-3-(4-methoxyphenyl)propanoic acid
CID 154775247
3-cyano-N-[(2-methylcyclopropyl)-phenylmethyl]benzamide
CID 86956050
3-cyano-N-(1-iodo-3-methylbutan-2-yl)benzamide
CID 107859806
[(2S)-2-[(3-cyanobenzoyl)amino]-2-phenylethyl]-dimethylazanium
CID 8937133
N-(1-amino-2-cyclopropylpropan-2-yl)-3-cyanobenzamide
CID 113283477

Frequently Asked Questions

What is the IUPAC name of 3-[(3-cyanobenzoyl)amino]-3-cyclopropylpropanoic acid?
The IUPAC name of 3-[(3-cyanobenzoyl)amino]-3-cyclopropylpropanoic acid (CID 81361638) is 3-[(3-cyanobenzoyl)amino]-3-cyclopropylpropanoic acid.
What is the SMILES notation for 3-[(3-cyanobenzoyl)amino]-3-cyclopropylpropanoic acid?
The canonical SMILES for 3-[(3-cyanobenzoyl)amino]-3-cyclopropylpropanoic acid is N#Cc1cccc(C(=O)NC(CC(=O)O)C2CC2)c1.
What is the InChIKey of 3-[(3-cyanobenzoyl)amino]-3-cyclopropylpropanoic acid?
The InChIKey is JNHCNYGOYJIZGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O3/c15-8-9-2-1-3-11(6-9)14(19)16-12(7-13(17)18)10-4-5-10/h1-3,6,10,12H,4-5,7H2,(H,16,19)(H,17,18).
What are the key properties of 3-[(3-cyanobenzoyl)amino]-3-cyclopropylpropanoic acid?
3-[(3-cyanobenzoyl)amino]-3-cyclopropylpropanoic acid has a molecular weight of 258.28 g/mol, XLogP of 1.54, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-cyanobenzoyl)amino]-3-cyclopropylpropanoic acid is sourced from PubChem (CID 81361638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).