1-tert-butyl 2-ethyl 3-oxopyrrolidine-1,2-dicarboxylate

• ChemBase ID: 54293
• Molecular Formular: C12H19NO5
• Molecular Mass: 257.28296
• Monoisotopic Mass: 257.12632271
• SMILES: C1(=O)CCN(C1C(=O)OCC)C(=O)OC(C)(C)C
• Canonical SMILES: CCOC(=O)C1C(=O)CCN1C(=O)OC(C)(C)C
• InChI: InChI=1S/C12H19NO5/c1-5-17-10(15)9-8(14)6-7-13(9)11(16)18-12(2,3)4/h9H,5-7H2,1-4H3
• InChIKey: XSFVPTGDKAJZDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-tert-butyl 2-ethyl 3-oxopyrrolidine-1,2-dicarboxylate
• IUPAC Traditional name: 1-tert-butyl 2-ethyl 3-oxopyrrolidine-1,2-dicarboxylate
• Synonyms: 3-Oxo-pyrrolidine-1,2-dicarboxylic acid 1-tert-butyl ester 2-ethyl ester

Database IDs

• MDL Number: MFCD11052440
• PubChem SID: 162059056
• PubChem CID: 11032528

CALCULATED PROPERTIES

• Acid pKa: 7.474649
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.5620421
• LogD (pH = 7.4): 1.3015764
• Log P: 1.3332852
• Molar Refractivity: 62.9623 cm^3
• Polarizability: 24.95856 Å^3
• Polar Surface Area: 72.91 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%