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

• ChemBase ID: 798276
• Molecular Formular: C12H21NO4
• Molecular Mass: 243.29944
• Monoisotopic Mass: 243.14705816
• SMILES: [C@@H]1(CC[C@H](CC1)NC(=O)OC(C)(C)C)C(=O)O
• Canonical SMILES: O=C(OC(C)(C)C)N[C@@H]1CC[C@@H](CC1)C(=O)O
• InChI: InChI=1S/C12H21NO4/c1-12(2,3)17-11(16)13-9-6-4-8(5-7-9)10(14)15/h8-9H,4-7H2,1-3H3,(H,13,16)(H,14,15)/t8-,9+
• InChIKey: KXMRDHPZQHAXML-DTORHVGOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: rel-(1r,4r)-4-{[(tert-butoxy)carbonyl]amino}cyclohexane-1-carboxylic acid
• IUPAC Traditional name: rel-(1r,4r)-4-[(tert-butoxycarbonyl)amino]cyclohexane-1-carboxylic acid
• Synonyms: cis-4-(tert-butoxycarbonylamino)cyclohexanecarboxylic acid

Database IDs

• CAS Number: 53292-90-3

CALCULATED PROPERTIES

• Acid pKa: 3.9253504
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.30738303
• LogD (pH = 7.4): -1.3116564
• Log P: 1.8886535
• Molar Refractivity: 62.0459 cm^3
• Polarizability: 24.582556 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%