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

• ChemBase ID: 302369
• Molecular Formular: C10H15NO3
• Molecular Mass: 197.231
• Monoisotopic Mass: 197.10519335
• SMILES: CCOC(=O)N1C2CCC1CC(=O)C2
• Canonical SMILES: CCOC(=O)N1C2CCC1CC(=O)C2
• InChI: InChI=1S/C10H15NO3/c1-2-14-10(13)11-7-3-4-8(11)6-9(12)5-7/h7-8H,2-6H2,1H3
• InChIKey: ANEJUHJDPGTVIO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate
• IUPAC Traditional name: ethyl 3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate
• Synonyms: N-(Carboethoxy)nortropinone; 3-Oxo-8-azabicyclo[3.2.1]octane-8-carboxylic acid ethyl ester; N-(Ethoxycarbonyl)nortropinone; Ethyl 3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate; N-(乙氧羰基)托品酮

Database IDs

• CAS Number: 32499-64-2
• MDL Number: MFCD00078171
• Beilstein Number: 1530944

CALCULATED PROPERTIES

• Acid pKa: 18.852282
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.90145785
• LogD (pH = 7.4): 0.90145785
• Log P: 0.90145785
• Molar Refractivity: 49.9883 cm^3
• Polarizability: 19.719984 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 152-153°C/11mm
• Refractive Index: 1.4895

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 98%; 99%