tert-butyl 7-oxo-3-azabicyclo[3.3.1]nonane-3-carboxylate

• ChemBase ID: 799660
• Molecular Formular: C13H21NO3
• Molecular Mass: 239.31074
• Monoisotopic Mass: 239.15214354
• SMILES: C12CC(CN(C1)C(=O)OC(C)(C)C)CC(=O)C2
• Canonical SMILES: O=C1CC2CC(C1)CN(C2)C(=O)OC(C)(C)C
• InChI: InChI=1S/C13H21NO3/c1-13(2,3)17-12(16)14-7-9-4-10(8-14)6-11(15)5-9/h9-10H,4-8H2,1-3H3
• InChIKey: KJQIEALHEWUCMM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 7-oxo-3-azabicyclo[3.3.1]nonane-3-carboxylate
• IUPAC Traditional name: tert-butyl 7-oxo-3-azabicyclo[3.3.1]nonane-3-carboxylate
• Synonyms: tert-butyl 7-oxo-3-azabicyclo[3.3.1]nonane-3-carboxylate

Database IDs

• CAS Number: 850991-62-7

CALCULATED PROPERTIES

• Acid pKa: 19.72677
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.4722514
• LogD (pH = 7.4): 1.4722514
• Log P: 1.4722514
• Molar Refractivity: 64.2139 cm^3
• Polarizability: 25.213781 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%