benzyl (1R,5S)-3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate

• ChemBase ID: 286750
• Molecular Formular: C15H17NO3
• Molecular Mass: 259.30038
• Monoisotopic Mass: 259.12084341
• SMILES: c1ccc(cc1)COC(=O)N1[C@@H]2CC[C@H]1CC(=O)C2
• Canonical SMILES: O=C1C[C@@H]2CC[C@H](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/t12-,13+
• InChIKey: RMIQGRJJCNFRRU-BETUJISGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl (1R,5S)-3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate
• IUPAC Traditional name: benzyl (1R,5S)-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
• MDL Number: MFCD07776632
• PubChem SID: 180672281
• PubChem CID: 10890604

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

Product Information

• Purity: 95+%