1-tert-butyl 3-methyl 4-oxopyrrolidine-1,3-dicarboxylate

• ChemBase ID: 292890
• Molecular Formular: C11H17NO5
• Molecular Mass: 243.25638
• Monoisotopic Mass: 243.11067265
• SMILES: COC(=O)C1CN(CC1=O)C(=O)OC(C)(C)C
• Canonical SMILES: COC(=O)C1CN(CC1=O)C(=O)OC(C)(C)C
• InChI: InChI=1S/C11H17NO5/c1-11(2,3)17-10(15)12-5-7(8(13)6-12)9(14)16-4/h7H,5-6H2,1-4H3
• InChIKey: LFGDBJLQEQWSDA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-tert-butyl 3-methyl 4-oxopyrrolidine-1,3-dicarboxylate
• IUPAC Traditional name: 1-tert-butyl 3-methyl 4-oxopyrrolidine-1,3-dicarboxylate
• Synonyms: 1-tert-Butyl 3-methyl 4-oxopyrrolidine-1,3-dicarboxylate

Database IDs

• CAS Number: 194924-95-3
• PubChem SID: 180678421
• PubChem CID: 15815995

CALCULATED PROPERTIES

• Acid pKa: 9.923719
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.9501552
• LogD (pH = 7.4): 0.94888335
• Log P: 0.7168381
• Molar Refractivity: 58.5253 cm^3
• Polarizability: 23.137419 Å^3
• Polar Surface Area: 72.91 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%