ethyl 1-benzyl-4-oxopyrrolidine-3-carboxylate

• ChemBase ID: 52628
• Molecular Formular: C14H17NO3
• Molecular Mass: 247.28968
• Monoisotopic Mass: 247.12084341
• SMILES: N1(CC(C(=O)C1)C(=O)OCC)Cc1ccccc1
• Canonical SMILES: CCOC(=O)C1CN(CC1=O)Cc1ccccc1
• InChI: InChI=1S/C14H17NO3/c1-2-18-14(17)12-9-15(10-13(12)16)8-11-6-4-3-5-7-11/h3-7,12H,2,8-10H2,1H3
• InChIKey: XLKXIFXOWMGWNT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-benzyl-4-oxopyrrolidine-3-carboxylate
• IUPAC Traditional name: ethyl 1-benzyl-4-oxopyrrolidine-3-carboxylate
• Synonyms: Ethyl 1-benzyl-4-oxo-pyrrolidine-3-carboxylate

Database IDs

• CAS Number: 1027-35-6
• MDL Number: MFCD09998956
• PubChem SID: 162057391
• PubChem CID: 274831

CALCULATED PROPERTIES

• Acid pKa: 10.028752
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.9782974
• LogD (pH = 7.4): 2.1279085
• Log P: 1.897974
• Molar Refractivity: 68.1861 cm^3
• Polarizability: 26.69453 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%