ethyl 3-oxo-1-azabicyclo[2.2.2]octane-2-carboxylate

• ChemBase ID: 54770
• Molecular Formular: C10H15NO3
• Molecular Mass: 197.231
• Monoisotopic Mass: 197.10519335
• SMILES: C1CN2C(C(=O)C1CC2)C(=O)OCC
• Canonical SMILES: CCOC(=O)C1N2CCC(C1=O)CC2
• InChI: InChI=1S/C10H15NO3/c1-2-14-10(13)8-9(12)7-3-5-11(8)6-4-7/h7-8H,2-6H2,1H3
• InChIKey: ZJSQPPLVZFFPOW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-oxo-1-azabicyclo[2.2.2]octane-2-carboxylate
• IUPAC Traditional name: ethyl 3-oxo-1-azabicyclo[2.2.2]octane-2-carboxylate
• Synonyms: Ethyl 3-oxoquinuclidine-2-carboxylate

Database IDs

• CAS Number: 34286-16-3
• MDL Number: MFCD00052371
• PubChem SID: 162059533
• PubChem CID: 417650

CALCULATED PROPERTIES

• Acid pKa: 10.4137
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.0191355
• LogD (pH = 7.4): 1.0240822
• Log P: 0.7912547
• Molar Refractivity: 50.8598 cm^3
• Polarizability: 20.092665 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false