tert-butyl 6-oxo-3-azabicyclo[3.1.1]heptane-3-carboxylate

• ChemBase ID: 796830
• Molecular Formular: C11H17NO3
• Molecular Mass: 211.25758
• Monoisotopic Mass: 211.12084341
• SMILES: C12CC(CN(C1)C(=O)OC(C)(C)C)C2=O
• Canonical SMILES: O=C(N1CC2CC(C1)C2=O)OC(C)(C)C
• InChI: InChI=1S/C11H17NO3/c1-11(2,3)15-10(14)12-5-7-4-8(6-12)9(7)13/h7-8H,4-6H2,1-3H3
• InChIKey: HYSWAZRVGXDNQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 6-oxo-3-azabicyclo[3.1.1]heptane-3-carboxylate
• IUPAC Traditional name: tert-butyl 6-oxo-3-azabicyclo[3.1.1]heptane-3-carboxylate
• Synonyms: tert-Butyl 6-oxo-3-azabicyclo[3.1.1]heptane-3-carboxylate

Database IDs

• CAS Number: 1305208-01-8

CALCULATED PROPERTIES

• Acid pKa: 18.240047
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.2509559
• LogD (pH = 7.4): 1.2509559
• Log P: 1.2509559
• Molar Refractivity: 54.9097 cm^3
• Polarizability: 21.549036 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%