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

• ChemBase ID: 51925
• Molecular Formular: C11H17NO5
• Molecular Mass: 243.25638
• Monoisotopic Mass: 243.11067265
• SMILES: N1(C(=O)C(C(=O)OC)CC1)C(=O)OC(C)(C)C
• Canonical SMILES: COC(=O)C1CCN(C1=O)C(=O)OC(C)(C)C
• InChI: InChI=1S/C11H17NO5/c1-11(2,3)17-10(15)12-6-5-7(8(12)13)9(14)16-4/h7H,5-6H2,1-4H3
• InChIKey: ABMPBYLSASWADK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-tert-butyl 3-methyl 2-oxopyrrolidine-1,3-dicarboxylate
• IUPAC Traditional name: 1-tert-butyl 3-methyl 2-oxopyrrolidine-1,3-dicarboxylate
• Synonyms: 1-tert-Butyl 3-methyl 2-oxopyrrolidine-1,3-dicarboxylate

Database IDs

• CAS Number: 431079-79-7
• MDL Number: MFCD16890151
• PubChem SID: 162056688
• PubChem CID: 11333999

CALCULATED PROPERTIES

• Acid pKa: 8.617024
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.9624938
• LogD (pH = 7.4): 0.937452
• Log P: 0.96282274
• Molar Refractivity: 58.3138 cm^3
• Polarizability: 23.137419 Å^3
• Polar Surface Area: 72.91 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: Oil

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%