3-[(tert-butoxy)carbonyl]-3-azabicyclo[3.1.1]heptane-1-carboxylic acid

• ChemBase ID: 256949
• Molecular Formular: C12H19NO4
• Molecular Mass: 241.28356
• Monoisotopic Mass: 241.13140809
• SMILES: C12(CN(C(=O)OC(C)(C)C)CC(C1)C2)C(=O)O
• Canonical SMILES: O=C(N1CC2CC(C1)(C2)C(=O)O)OC(C)(C)C
• InChI: InChI=1S/C12H19NO4/c1-11(2,3)17-10(16)13-6-8-4-12(5-8,7-13)9(14)15/h8H,4-7H2,1-3H3,(H,14,15)
• InChIKey: FCPFWYVZQPABSN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(tert-butoxy)carbonyl]-3-azabicyclo[3.1.1]heptane-1-carboxylic acid
• IUPAC Traditional name: 3-(tert-butoxycarbonyl)-3-azabicyclo[3.1.1]heptane-1-carboxylic acid
• Synonyms: 3-[(tert-butoxy)carbonyl]-3-azabicyclo[3.1.1]heptane-1-carboxylic acid

Database IDs

• MDL Number: MFCD09800845
• PubChem SID: 164312859
• PubChem CID: 25324128

CALCULATED PROPERTIES

• Acid pKa: 4.336831
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.14187287
• LogD (pH = 7.4): -1.6038494
• Log P: 1.3320253
• Molar Refractivity: 60.4858 cm^3
• Polarizability: 23.872164 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.801

Product Information

• Purity: 95%