9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-one

• ChemBase ID: 288899
• Molecular Formular: C14H17NO2
• Molecular Mass: 231.29028
• Monoisotopic Mass: 231.12592879
• SMILES: C(c1ccccc1)N1C2COCC1CC(=O)C2
• Canonical SMILES: O=C1CC2COCC(C1)N2Cc1ccccc1
• InChI: InChI=1S/C14H17NO2/c16-14-6-12-9-17-10-13(7-14)15(12)8-11-4-2-1-3-5-11/h1-5,12-13H,6-10H2
• InChIKey: QNGMGMDGAYWQHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-one
• IUPAC Traditional name: 9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-one
• Synonyms: 9-Benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-one

Database IDs

• CAS Number: 81514-40-1
• PubChem SID: 180674430
• PubChem CID: 15639114

CALCULATED PROPERTIES

• Acid pKa: 16.900703
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.6323878
• LogD (pH = 7.4): 1.7960967
• Log P: 1.7986397
• Molar Refractivity: 65.491 cm^3
• Polarizability: 25.89049 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%