ethyl 1-hydroxy-3-oxo-octahydroindolizine-2-carboxylate

• ChemBase ID: 810270
• Molecular Formular: C11H17NO4
• Molecular Mass: 227.25698
• Monoisotopic Mass: 227.11575803
• SMILES: C1CCN2C(=O)C(C(C2C1)O)C(=O)OCC
• Canonical SMILES: CCOC(=O)C1C(=O)N2C(C1O)CCCC2
• InChI: InChI=1S/C11H17NO4/c1-2-16-11(15)8-9(13)7-5-3-4-6-12(7)10(8)14/h7-9,13H,2-6H2,1H3
• InChIKey: HKQQXBSMULWEBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-hydroxy-3-oxo-octahydroindolizine-2-carboxylate
• IUPAC Traditional name: ethyl 1-hydroxy-3-oxo-hexahydro-1H-indolizine-2-carboxylate
• Synonyms: 1-HYDROXY-3-OXO-OCTAHYDRO-INDOLIZINE-2-CARBOXYLIC ACID ETHYL ESTER

Database IDs

• CAS Number: 1217673-51-2

CALCULATED PROPERTIES

• Acid pKa: 9.395671
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.12746976
• LogD (pH = 7.4): -0.13172
• Log P: -0.12741528
• Molar Refractivity: 55.9837 cm^3
• Polarizability: 22.218525 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%