ethyl 6-oxo-3-azabicyclo[3.2.1]octane-3-carboxylate

• ChemBase ID: 799665
• Molecular Formular: C10H15NO3
• Molecular Mass: 197.231
• Monoisotopic Mass: 197.10519335
• SMILES: C12CC(CN(C1)C(=O)OCC)C(=O)C2
• Canonical SMILES: CCOC(=O)N1CC2CC(C1)C(=O)C2
• InChI: InChI=1S/C10H15NO3/c1-2-14-10(13)11-5-7-3-8(6-11)9(12)4-7/h7-8H,2-6H2,1H3
• InChIKey: YMCVBSNHYFZDOU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 6-oxo-3-azabicyclo[3.2.1]octane-3-carboxylate
• IUPAC Traditional name: ethyl 6-oxo-3-azabicyclo[3.2.1]octane-3-carboxylate
• Synonyms: ethyl 6-oxo-3-azabicyclo[3.2.1]octane-3-carboxylate

Database IDs

• CAS Number: 850991-53-6

CALCULATED PROPERTIES

• Acid pKa: 19.305117
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.66445196
• LogD (pH = 7.4): 0.66445196
• Log P: 0.66445196
• Molar Refractivity: 50.5048 cm^3
• Polarizability: 19.719984 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%