(1S,5R)-2-benzyl-6-oxa-2-azabicyclo[3.2.1]octan-7-one

• ChemBase ID: 113037
• Molecular Formular: C13H15NO2
• Molecular Mass: 217.2637
• Monoisotopic Mass: 217.11027873
• SMILES: c1cccc(c1)CN1[C@@H]2C[C@H](CC1)OC2=O
• Canonical SMILES: O=C1O[C@@H]2C[C@H]1N(CC2)Cc1ccccc1
• InChI: InChI=1S/C13H15NO2/c15-13-12-8-11(16-13)6-7-14(12)9-10-4-2-1-3-5-10/h1-5,11-12H,6-9H2/t11-,12+/m1/s1
• InChIKey: QAQFBKCSARAZMH-NEPJUHHUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-2-benzyl-6-oxa-2-azabicyclo[3.2.1]octan-7-one
• IUPAC Traditional name: (1S,5R)-2-benzyl-6-oxa-2-azabicyclo[3.2.1]octan-7-one
• Synonyms: 2-benzyl-6-oxa-2-azabicyclo[3.2.1]octan-7-one

Database IDs

• CAS Number: 133192-43-5
• MDL Number: MFCD09152751
• PubChem SID: 162098405
• PubChem CID: 14890233

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.4150338
• LogD (pH = 7.4): 1.5169754
• Log P: 1.5871129
• Molar Refractivity: 60.6627 cm^3
• Polarizability: 24.048195 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: Oil

Product Information

• Purity: >95%