3-{[(tert-butoxy)carbonyl]amino}bicyclo[1.1.1]pentane-1-carboxylic acid

• ChemBase ID: 280859
• Molecular Formular: C11H17NO4
• Molecular Mass: 227.25698
• Monoisotopic Mass: 227.11575803
• SMILES: C12(C(=O)O)CC(NC(=O)OC(C)(C)C)(C1)C2
• Canonical SMILES: O=C(NC12CC(C1)(C2)C(=O)O)OC(C)(C)C
• InChI: InChI=1S/C11H17NO4/c1-9(2,3)16-8(15)12-11-4-10(5-11,6-11)7(13)14/h4-6H2,1-3H3,(H,12,15)(H,13,14)
• InChIKey: CKXLBAVWWJDBHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(tert-butoxy)carbonyl]amino}bicyclo[1.1.1]pentane-1-carboxylic acid
• IUPAC Traditional name: 3-[(tert-butoxycarbonyl)amino]bicyclo[1.1.1]pentane-1-carboxylic acid
• Synonyms: 3-[(tert-butoxycarbonyl)amino]bicyclo[1.1.1]pentane-1-carboxylic acid

Database IDs

• MDL Number: MFCD09971715
• PubChem SID: 180666390
• PubChem CID: 12085063

CALCULATED PROPERTIES

• Acid pKa: 4.281282
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.23631695
• LogD (pH = 7.4): -1.9707754
• Log P: 1.0057664
• Molar Refractivity: 55.5029 cm^3
• Polarizability: 22.048151 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 176 - 178°C
• Hydrophobicity(logP): 1.946

Product Information

• Purity: 95%