(1R,2S)-2-carbamoylcyclohexane-1-carboxylic acid

• ChemBase ID: 241165
• Molecular Formular: C8H13NO3
• Molecular Mass: 171.19372
• Monoisotopic Mass: 171.08954328
• SMILES: [C@H]1([C@H](C(=O)O)CCCC1)C(=O)N
• Canonical SMILES: OC(=O)[C@@H]1CCCC[C@@H]1C(=O)N
• InChI: InChI=1S/C8H13NO3/c9-7(10)5-3-1-2-4-6(5)8(11)12/h5-6H,1-4H2,(H2,9,10)(H,11,12)/t5-,6+/m0/s1
• InChIKey: LNNRRNLGMOUZCT-NTSWFWBYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2S)-2-carbamoylcyclohexane-1-carboxylic acid
• IUPAC Traditional name: (1R,2S)-2-carbamoylcyclohexane-1-carboxylic acid
• Synonyms: (1R,2S)-2-carbamoylcyclohexane-1-carboxylic acid

Database IDs

• MDL Number: MFCD20643882
• PubChem SID: 164297075
• PubChem CID: 6928783

CALCULATED PROPERTIES

• Acid pKa: 4.417007
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.8099564
• LogD (pH = 7.4): -2.568877
• Log P: 0.3059584
• Molar Refractivity: 41.908 cm^3
• Polarizability: 16.539392 Å^3
• Polar Surface Area: 80.39 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 169 - 171°C
• Hydrophobicity(logP): 0.196

Product Information

• Purity: 95%