rel-(1r,4r)-4-{[(benzyloxy)carbonyl]amino}cyclohexane-1-carboxylic acid

• ChemBase ID: 797894
• Molecular Formular: C15H19NO4
• Molecular Mass: 277.31566
• Monoisotopic Mass: 277.13140809
• SMILES: [C@@H]1(CC[C@@H](CC1)NC(=O)OCc1ccccc1)C(=O)O
• Canonical SMILES: O=C(N[C@@H]1CC[C@H](CC1)C(=O)O)OCc1ccccc1
• InChI: InChI=1S/C15H19NO4/c17-14(18)12-6-8-13(9-7-12)16-15(19)20-10-11-4-2-1-3-5-11/h1-5,12-13H,6-10H2,(H,16,19)(H,17,18)/t12-,13-
• InChIKey: ZVMICQYOGWAOSU-JOCQHMNTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: rel-(1r,4r)-4-{[(benzyloxy)carbonyl]amino}cyclohexane-1-carboxylic acid
• IUPAC Traditional name: rel-(1r,4r)-4-{[(benzyloxy)carbonyl]amino}cyclohexane-1-carboxylic acid
• Synonyms: TRANS-4-(CARBOBENZOXYAMINO)CYCLOHEXANECARBOXYLIC ACID

Database IDs

• CAS Number: 34771-04-5

CALCULATED PROPERTIES

• Acid pKa: 4.1939383
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.234743
• LogD (pH = 7.4): -0.47840485
• Log P: 2.5591671
• Molar Refractivity: 72.8529 cm^3
• Polarizability: 28.611038 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%