3-benzoyl-9-oxo-3-azabicyclo[3.3.1]nonane-7-carboxylic acid

• ChemBase ID: 118623
• Molecular Formular: C16H17NO4
• Molecular Mass: 287.31048
• Monoisotopic Mass: 287.11575803
• SMILES: N1(C(=O)c2ccccc2)CC2C(=O)C(C1)CC(C(=O)O)C2
• Canonical SMILES: O=C(c1ccccc1)N1CC2CC(CC(C1)C2=O)C(=O)O
• InChI: InChI=1S/C16H17NO4/c18-14-12-6-11(16(20)21)7-13(14)9-17(8-12)15(19)10-4-2-1-3-5-10/h1-5,11-13H,6-9H2,(H,20,21)
• InChIKey: ZAWINDVRSFIRNV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-benzoyl-9-oxo-3-azabicyclo[3.3.1]nonane-7-carboxylic acid
• IUPAC Traditional name: 3-benzoyl-9-oxo-3-azabicyclo[3.3.1]nonane-7-carboxylic acid
• Synonyms: 3-Benzoyl-9-oxo-3-azabicyclo[3.3.1]nonane-7-carboxylic acid

Database IDs

• MDL Number: MFCD06496346
• PubChem SID: 162098488
• PubChem CID: 4736821

CALCULATED PROPERTIES

• Acid pKa: 3.9369102
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.026450941
• LogD (pH = 7.4): -1.6504095
• Log P: 1.5437614
• Molar Refractivity: 75.5929 cm^3
• Polarizability: 28.90955 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.477

Product Information

• Purity: 95+%