2-(tert-butylcarbamoyl)cyclohexane-1-carboxylic acid

• ChemBase ID: 311923
• Molecular Formular: C12H21NO3
• Molecular Mass: 227.30004
• Monoisotopic Mass: 227.15214354
• SMILES: C(=O)(C1C(C(=O)O)CCCC1)NC(C)(C)C
• Canonical SMILES: O=C(C1CCCCC1C(=O)O)NC(C)(C)C
• InChI: InChI=1S/C12H21NO3/c1-12(2,3)13-10(14)8-6-4-5-7-9(8)11(15)16/h8-9H,4-7H2,1-3H3,(H,13,14)(H,15,16)
• InChIKey: MDYLQMLQBRWTPP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(tert-butylcarbamoyl)cyclohexane-1-carboxylic acid
• IUPAC Traditional name: 2-(tert-butylcarbamoyl)cyclohexane-1-carboxylic acid
• Synonyms: 2-[(tert-butylamino)carbonyl]cyclohexanecarboxylic acid

Database IDs

• CAS Number: 69049-86-1
• MDL Number: MFCD07700900

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.7198244
• LogD (pH = 7.4): -1.0579871
• Log P: 1.5835941
• Molar Refractivity: 60.6103 cm^3
• Polarizability: 23.85177 Å^3
• Polar Surface Area: 66.4 Å^2