(1R,5S)-8-benzyl-8-azabicyclo[3.2.1]octan-3-one

• ChemBase ID: 63191
• Molecular Formular: C14H17NO
• Molecular Mass: 215.29088
• Monoisotopic Mass: 215.13101417
• SMILES: N1(Cc2ccccc2)[C@H]2CC[C@@H]1CC(=O)C2
• Canonical SMILES: O=C1C[C@@H]2CC[C@H](C1)N2Cc1ccccc1
• InChI: InChI=1S/C14H17NO/c16-14-8-12-6-7-13(9-14)15(12)10-11-4-2-1-3-5-11/h1-5,12-13H,6-10H2/t12-,13+
• InChIKey: RSUHKGOVXMXCND-BETUJISGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5S)-8-benzyl-8-azabicyclo[3.2.1]octan-3-one
• IUPAC Traditional name: (1R,5S)-8-benzyl-8-azabicyclo[3.2.1]octan-3-one
• Synonyms: (1R,5S)-8-Benzyl-8-azabicyclo[3.2.1]octan-3-one; N-benzylnortropinone

Database IDs

• CAS Number: 28957-72-4
• MDL Number: MFCD00151640
• PubChem SID: 162028930
• PubChem CID: 11183512

CALCULATED PROPERTIES

• Acid pKa: 18.179075
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.61108047
• LogD (pH = 7.4): 1.0905402
• Log P: 2.4229376
• Molar Refractivity: 63.9575 cm^3
• Polarizability: 25.213005 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.14

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95%