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

• ChemBase ID: 810269
• Molecular Formular: C11H18N2O3
• Molecular Mass: 226.27222
• Monoisotopic Mass: 226.13174245
• SMILES: C1CCN2C(=O)C(C(C2C1)N)C(=O)OCC
• Canonical SMILES: CCOC(=O)C1C(=O)N2C(C1N)CCCC2
• InChI: InChI=1S/C11H18N2O3/c1-2-16-11(15)8-9(12)7-5-3-4-6-13(7)10(8)14/h7-9H,2-6,12H2,1H3
• InChIKey: TTYRELSLCVFSGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1217860-86-0

CALCULATED PROPERTIES

• Acid pKa: 7.7077084
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.6633112
• LogD (pH = 7.4): -1.0563092
• Log P: -0.6242695
• Molar Refractivity: 57.6412 cm^3
• Polarizability: 23.078491 Å^3
• Polar Surface Area: 72.63 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%