ethyl 8-oxo-5,6,7,8-tetrahydroindolizine-5-carboxylate

• ChemBase ID: 86228
• Molecular Formular: C11H13NO3
• Molecular Mass: 207.22582
• Monoisotopic Mass: 207.08954328
• SMILES: n12cccc1C(=O)CCC2C(=O)OCC
• Canonical SMILES: CCOC(=O)C1CCC(=O)c2n1ccc2
• InChI: InChI=1S/C11H13NO3/c1-2-15-11(14)9-5-6-10(13)8-4-3-7-12(8)9/h3-4,7,9H,2,5-6H2,1H3
• InChIKey: WWUOYPICOQGXQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 8-oxo-5,6,7,8-tetrahydroindolizine-5-carboxylate
• IUPAC Traditional name: ethyl 8-oxo-6,7-dihydro-5H-indolizine-5-carboxylate
• Synonyms: Ethyl 8-oxo-5,6,7,8-tetrahydroindolizine-5-carboxylate

Database IDs

• MDL Number: MFCD00728744
• PubChem SID: 162073344
• PubChem CID: 2798077

CALCULATED PROPERTIES

• Acid pKa: 15.19933
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.1740992
• LogD (pH = 7.4): 1.1740992
• Log P: 1.1740992
• Molar Refractivity: 54.2367 cm^3
• Polarizability: 21.047523 Å^3
• Polar Surface Area: 48.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful