1-benzyl 3-ethyl 4-oxopyrrolidine-1,3-dicarboxylate

• ChemBase ID: 52629
• Molecular Formular: C15H17NO5
• Molecular Mass: 291.29918
• Monoisotopic Mass: 291.11067265
• SMILES: N1(CC(=O)C(C1)C(=O)OCC)C(=O)OCc1ccccc1
• Canonical SMILES: CCOC(=O)C1CN(CC1=O)C(=O)OCc1ccccc1
• InChI: InChI=1S/C15H17NO5/c1-2-20-14(18)12-8-16(9-13(12)17)15(19)21-10-11-6-4-3-5-7-11/h3-7,12H,2,8-10H2,1H3
• InChIKey: FRNZCPLVDNHRIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl 3-ethyl 4-oxopyrrolidine-1,3-dicarboxylate
• IUPAC Traditional name: 1-benzyl 3-ethyl 4-oxopyrrolidine-1,3-dicarboxylate
• Synonyms: 1-Benzyl 3-ethyl 4-oxopyrrolidine-1,3-dicarboxylate

Database IDs

• CAS Number: 51814-19-8
• MDL Number: MFCD09878816
• PubChem SID: 162057392
• PubChem CID: 15043278

CALCULATED PROPERTIES

• Acid pKa: 9.647201
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.9774622
• LogD (pH = 7.4): 1.9750613
• Log P: 1.7441596
• Molar Refractivity: 74.0809 cm^3
• Polarizability: 28.97257 Å^3
• Polar Surface Area: 72.91 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%