3-benzyl-6-oxa-3-azabicyclo[3.2.1]octan-8-one

• ChemBase ID: 235024
• Molecular Formular: C13H15NO2
• Molecular Mass: 217.2637
• Monoisotopic Mass: 217.11027873
• SMILES: C12C(=O)C(OC2)CN(C1)Cc1ccccc1
• Canonical SMILES: O=C1C2COC1CN(C2)Cc1ccccc1
• InChI: InChI=1S/C13H15NO2/c15-13-11-7-14(8-12(13)16-9-11)6-10-4-2-1-3-5-10/h1-5,11-12H,6-9H2
• InChIKey: WCDULSMHAKPJCE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-benzyl-6-oxa-3-azabicyclo[3.2.1]octan-8-one
• IUPAC Traditional name: 3-benzyl-6-oxa-3-azabicyclo[3.2.1]octan-8-one
• Synonyms: 3-benzyl-6-oxa-3-azabicyclo[3.2.1]octan-8-one

Database IDs

• MDL Number: MFCD22196365
• PubChem SID: 164290934
• PubChem CID: 70655087

CALCULATED PROPERTIES

• Acid pKa: 15.637609
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.099161796
• LogD (pH = 7.4): 1.3925009
• Log P: 1.6063662
• Molar Refractivity: 61.2534 cm^3
• Polarizability: 24.048199 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.552

Product Information

• Purity: 95%