ethyl 2-(2-oxopyrrolidin-1-yl)-2-phenylacetate

• ChemBase ID: 58872
• Molecular Formular: C14H17NO3
• Molecular Mass: 247.28968
• Monoisotopic Mass: 247.12084341
• SMILES: C(=O)(C(c1ccccc1)N1C(=O)CCC1)OCC
• Canonical SMILES: CCOC(=O)C(N1CCCC1=O)c1ccccc1
• InChI: InChI=1S/C14H17NO3/c1-2-18-14(17)13(11-7-4-3-5-8-11)15-10-6-9-12(15)16/h3-5,7-8,13H,2,6,9-10H2,1H3
• InChIKey: NJOPOWZATJTRJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(2-oxopyrrolidin-1-yl)-2-phenylacetate
• IUPAC Traditional name: ethyl 2-(2-oxopyrrolidin-1-yl)-2-phenylacetate
• Synonyms: (2-Oxo-pyrrolidin-1-yl)-phenyl-acetic acid ethyl ester

Database IDs

• MDL Number: MFCD16875527
• PubChem SID: 162063635
• PubChem CID: 54772281

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.5611814
• LogD (pH = 7.4): 1.5611815
• Log P: 1.5611815
• Molar Refractivity: 67.1148 cm^3
• Polarizability: 26.307247 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: 97%