2-[(butan-2-yl)carbamoyl]cyclohexane-1-carboxylic acid

• ChemBase ID: 57339
• Molecular Formular: C12H21NO3
• Molecular Mass: 227.30004
• Monoisotopic Mass: 227.15214354
• SMILES: C1(C(CCCC1)C(=O)NC(CC)C)C(=O)O
• Canonical SMILES: CCC(NC(=O)C1CCCCC1C(=O)O)C
• InChI: InChI=1S/C12H21NO3/c1-3-8(2)13-11(14)9-6-4-5-7-10(9)12(15)16/h8-10H,3-7H2,1-2H3,(H,13,14)(H,15,16)
• InChIKey: WMPANUWJMFSCAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(butan-2-yl)carbamoyl]cyclohexane-1-carboxylic acid
• IUPAC Traditional name: 2-[(sec-butyl)carbamoyl]cyclohexane-1-carboxylic acid
• Synonyms: 2-[(sec-butylamino)carbonyl]cyclohexanecarboxylic acid; 2-[(sec-Butylamino)carbonyl]cyclohexane-carboxylic acid

Database IDs

• MDL Number: MFCD06066204
• PubChem SID: 162062102
• PubChem CID: 19628942

CALCULATED PROPERTIES

• Acid pKa: 4.6992126
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.96177006
• LogD (pH = 7.4): -0.81604135
• Log P: 1.8255398
• Molar Refractivity: 60.4961 cm^3
• Polarizability: 23.85177 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false