(1S,2S)-2-{[(tert-butoxy)carbonyl]amino}cyclohexane-1-carboxylic acid

• ChemBase ID: 38448
• Molecular Formular: C12H21NO4
• Molecular Mass: 243.29944
• Monoisotopic Mass: 243.14705816
• SMILES: [C@H]1([C@H](CCCC1)NC(=O)OC(C)(C)C)C(=O)O
• Canonical SMILES: O=C(OC(C)(C)C)N[C@H]1CCCC[C@@H]1C(=O)O
• InChI: InChI=1S/C12H21NO4/c1-12(2,3)17-11(16)13-9-7-5-4-6-8(9)10(14)15/h8-9H,4-7H2,1-3H3,(H,13,16)(H,14,15)/t8-,9-/m0/s1
• InChIKey: QJEQJDJFJWWURK-IUCAKERBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2S)-2-{[(tert-butoxy)carbonyl]amino}cyclohexane-1-carboxylic acid
• IUPAC Traditional name: (1S,2S)-2-[(tert-butoxycarbonyl)amino]cyclohexane-1-carboxylic acid
• Synonyms: (1S,2S)-Boc-Achc

Database IDs

• CAS Number: 488703-60-2
• MDL Number: MFCD04974226
• PubChem SID: 161001755
• PubChem CID: 6987990

CALCULATED PROPERTIES

• Acid pKa: 4.519663
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.022231
• LogD (pH = 7.4): -0.7484527
• Log P: 2.044561
• Molar Refractivity: 61.8919 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