tert-butyl 4-cyano-2,2-dimethyl-3-oxopyrrolidine-1-carboxylate

• ChemBase ID: 806546
• Molecular Formular: C12H18N2O3
• Molecular Mass: 238.28292
• Monoisotopic Mass: 238.13174245
• SMILES: N1(C(C(=O)C(C1)C#N)(C)C)C(=O)OC(C)(C)C
• Canonical SMILES: N#CC1CN(C(C1=O)(C)C)C(=O)OC(C)(C)C
• InChI: InChI=1S/C12H18N2O3/c1-11(2,3)17-10(16)14-7-8(6-13)9(15)12(14,4)5/h8H,7H2,1-5H3
• InChIKey: CIJITXVSORFVFB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-cyano-2,2-dimethyl-3-oxopyrrolidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-cyano-2,2-dimethyl-3-oxopyrrolidine-1-carboxylate
• Synonyms: TERT-BUTYL 4-CYANO-2,2-DIMETHYL-3-OXOPYRROLIDINE-1-CARBOXYLATE

Database IDs

• CAS Number: 718632-42-9

CALCULATED PROPERTIES

• Acid pKa: 9.845261
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.6304036
• LogD (pH = 7.4): 1.6288862
• Log P: 1.6304231
• Molar Refractivity: 61.9427 cm^3
• Polarizability: 23.977812 Å^3
• Polar Surface Area: 70.4 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%