1-[(cyclopropylcarbamoyl)methyl]cyclopentane-1-carboxylic acid

• ChemBase ID: 249674
• Molecular Formular: C11H17NO3
• Molecular Mass: 211.25758
• Monoisotopic Mass: 211.12084341
• SMILES: C1(C(=O)O)(CC(=O)NC2CC2)CCCC1
• Canonical SMILES: O=C(CC1(CCCC1)C(=O)O)NC1CC1
• InChI: InChI=1S/C11H17NO3/c13-9(12-8-3-4-8)7-11(10(14)15)5-1-2-6-11/h8H,1-7H2,(H,12,13)(H,14,15)
• InChIKey: OTGXRCJLUXOFHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(cyclopropylcarbamoyl)methyl]cyclopentane-1-carboxylic acid
• IUPAC Traditional name: 1-[(cyclopropylcarbamoyl)methyl]cyclopentane-1-carboxylic acid
• Synonyms: 1-[2-(cyclopropylamino)-2-oxoethyl]cyclopentanecarboxylic acid

Database IDs

• MDL Number: MFCD07310997
• PubChem SID: 164305584
• PubChem CID: 4962582

CALCULATED PROPERTIES

• Acid pKa: 4.4402747
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.08632794
• LogD (pH = 7.4): -1.8484132
• Log P: 1.008227
• Molar Refractivity: 53.9424 cm^3
• Polarizability: 21.306252 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 16 - 18°C
• Hydrophobicity(logP): 0.833

Product Information

• Purity: 95%