(1S,3R)-3-{[(tert-butoxy)carbonyl]amino}cyclohexane-1-carboxylic acid

• ChemBase ID: 38456
• Molecular Formular: C12H21NO4
• Molecular Mass: 243.29944
• Monoisotopic Mass: 243.14705816
• SMILES: C1CC[C@@H](C[C@@H]1NC(=O)OC(C)(C)C)C(=O)O
• Canonical SMILES: O=C(OC(C)(C)C)N[C@@H]1CCC[C@@H](C1)C(=O)O
• InChI: InChI=1S/C12H21NO4/c1-12(2,3)17-11(16)13-9-6-4-5-8(7-9)10(14)15/h8-9H,4-7H2,1-3H3,(H,13,16)(H,14,15)/t8-,9+/m0/s1
• InChIKey: JSGHMGKJNZTKGF-DTWKUNHWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,3R)-3-{[(tert-butoxy)carbonyl]amino}cyclohexane-1-carboxylic acid
• IUPAC Traditional name: (1S,3R)-3-[(tert-butoxycarbonyl)amino]cyclohexane-1-carboxylic acid
• Synonyms: Boc-(±)-3-aminocyclohexane-1-carboxylic acid

Database IDs

• CAS Number: 222530-33-8
• MDL Number: MFCD01862295
• PubChem SID: 161001763
• PubChem CID: 2755995

CALCULATED PROPERTIES

• Acid pKa: 4.540797
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.88535357
• LogD (pH = 7.4): -0.8870501
• 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

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false