ethyl 1-tert-butyl-4,5-dioxopyrrolidine-3-carboxylate

• ChemBase ID: 82313
• Molecular Formular: C11H17NO4
• Molecular Mass: 227.25698
• Monoisotopic Mass: 227.11575803
• SMILES: N1(C(=O)C(=O)C(C1)C(=O)OCC)C(C)(C)C
• Canonical SMILES: CCOC(=O)C1CN(C(=O)C1=O)C(C)(C)C
• InChI: InChI=1S/C11H17NO4/c1-5-16-10(15)7-6-12(11(2,3)4)9(14)8(7)13/h7H,5-6H2,1-4H3
• InChIKey: AYSLVAUISXMURP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-tert-butyl-4,5-dioxopyrrolidine-3-carboxylate
• IUPAC Traditional name: ethyl 1-tert-butyl-4,5-dioxopyrrolidine-3-carboxylate
• Synonyms: Ethyl 1-(tert-butyl)-4,5-dioxopyrrolidine-3-carboxylate

Database IDs

• CAS Number: 5336-48-1
• MDL Number: MFCD00027390
• PubChem SID: 162069432
• PubChem CID: 219269

CALCULATED PROPERTIES

• Acid pKa: 1.4229891
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.1587132
• LogD (pH = 7.4): -1.1631662
• Log P: 0.9359658
• Molar Refractivity: 57.3606 cm^3
• Polarizability: 22.389555 Å^3
• Polar Surface Area: 63.68 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true