4-{[(tert-butoxy)carbonyl]amino}bicyclo[2.1.1]hexane-1-carboxylic acid

• ChemBase ID: 271294
• Molecular Formular: C12H19NO4
• Molecular Mass: 241.28356
• Monoisotopic Mass: 241.13140809
• SMILES: C12(C(=O)O)CC(NC(=O)OC(C)(C)C)(C1)CC2
• Canonical SMILES: O=C(OC(C)(C)C)NC12CCC(C1)(C2)C(=O)O
• InChI: InChI=1S/C12H19NO4/c1-10(2,3)17-9(16)13-12-5-4-11(6-12,7-12)8(14)15/h4-7H2,1-3H3,(H,13,16)(H,14,15)
• InChIKey: OLKBFKZGMNENLF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[(tert-butoxy)carbonyl]amino}bicyclo[2.1.1]hexane-1-carboxylic acid
• IUPAC Traditional name: 4-[(tert-butoxycarbonyl)amino]bicyclo[2.1.1]hexane-1-carboxylic acid
• Synonyms: 4-{[(tert-butoxy)carbonyl]amino}bicyclo[2.1.1]hexane-1-carboxylic acid

Database IDs

• MDL Number: MFCD13806406
• PubChem SID: 164327204
• PubChem CID: 25324806

CALCULATED PROPERTIES

• Acid pKa: 4.353395
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.2755934
• LogD (pH = 7.4): -1.4731494
• Log P: 1.450335
• Molar Refractivity: 60.1039 cm^3
• Polarizability: 23.872164 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 169 - 171°C
• Hydrophobicity(logP): 1.933

Product Information

• Purity: 95%