ethyl 3-benzyl-8-oxo-3-azabicyclo[3.2.1]octane-1-carboxylate

• ChemBase ID: 263019
• Molecular Formular: C17H21NO3
• Molecular Mass: 287.35354
• Monoisotopic Mass: 287.15214354
• SMILES: C12(C(=O)C(CN(C1)Cc1ccccc1)CC2)C(=O)OCC
• Canonical SMILES: CCOC(=O)C12CCC(C2=O)CN(C1)Cc1ccccc1
• InChI: InChI=1S/C17H21NO3/c1-2-21-16(20)17-9-8-14(15(17)19)11-18(12-17)10-13-6-4-3-5-7-13/h3-7,14H,2,8-12H2,1H3
• InChIKey: ULMIQDSAACVGII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-benzyl-8-oxo-3-azabicyclo[3.2.1]octane-1-carboxylate
• IUPAC Traditional name: ethyl 3-benzyl-8-oxo-3-azabicyclo[3.2.1]octane-1-carboxylate
• Synonyms: ethyl 3-benzyl-8-oxo-3-azabicyclo[3.2.1]octane-1-carboxylate

Database IDs

• MDL Number: MFCD19442660
• PubChem SID: 164318929
• PubChem CID: 45792219

CALCULATED PROPERTIES

• Acid pKa: 17.644995
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.4694581
• LogD (pH = 7.4): 2.2056851
• Log P: 2.7702615
• Molar Refractivity: 80.1588 cm^3
• Polarizability: 31.488657 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.689

Product Information

• Purity: 95%