benzyl 3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate

• ChemBase ID: 69524
• Molecular Formular: C15H17NO3
• Molecular Mass: 259.30038
• Monoisotopic Mass: 259.12084341
• SMILES: C12CC(=O)CC(CC1)N2C(=O)OCc1ccccc1
• Canonical SMILES: O=C1CC2CCC(C1)N2C(=O)OCc1ccccc1
• InChI: InChI=1S/C15H17NO3/c17-14-8-12-6-7-13(9-14)16(12)15(18)19-10-11-4-2-1-3-5-11/h1-5,12-13H,6-10H2
• InChIKey: RMIQGRJJCNFRRU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl 3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate
• IUPAC Traditional name: benzyl 3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate
• Synonyms: Benzyl 3-oxo-8-azabicyclo-[3.2.1]octane-8-carboxylate

Database IDs

• CAS Number: 130753-13-8
• PubChem SID: 162035250
• PubChem CID: 14682535

CALCULATED PROPERTIES

• Acid pKa: 18.852278
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.269123
• LogD (pH = 7.4): 2.269123
• Log P: 2.269123
• Molar Refractivity: 69.8523 cm^3
• Polarizability: 27.42234 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%