2-(cyclopropylcarbamoyl)cyclohexane-1-carboxylic acid

• ChemBase ID: 74585
• Molecular Formular: C11H17NO3
• Molecular Mass: 211.25758
• Monoisotopic Mass: 211.12084341
• SMILES: N(C1CC1)C(=O)C1C(C(=O)O)CCCC1
• Canonical SMILES: O=C(C1CCCCC1C(=O)O)NC1CC1
• InChI: InChI=1S/C11H17NO3/c13-10(12-7-5-6-7)8-3-1-2-4-9(8)11(14)15/h7-9H,1-6H2,(H,12,13)(H,14,15)
• InChIKey: NESTZIIAJPVBHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(cyclopropylcarbamoyl)cyclohexane-1-carboxylic acid
• IUPAC Traditional name: 2-(cyclopropylcarbamoyl)cyclohexane-1-carboxylic acid
• Synonyms: 2-(Cyclopropylcarbamoyl)cyclohexanecarboxylic acid

Database IDs

• MDL Number: MFCD01921537
• PubChem SID: 162039504
• PubChem CID: 2737700

CALCULATED PROPERTIES

• Acid pKa: 4.484971
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.05855878
• LogD (pH = 7.4): -1.8259015
• Log P: 0.995199
• Molar Refractivity: 54.0159 cm^3
• Polarizability: 21.306252 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant