tert-butyl 4-cyano-2-methyl-3-oxopyrrolidine-1-carboxylate

• ChemBase ID: 802881
• Molecular Formular: C11H16N2O3
• Molecular Mass: 224.25634
• Monoisotopic Mass: 224.11609238
• SMILES: N1(C(C(=O)C(C1)C#N)C)C(=O)OC(C)(C)C
• Canonical SMILES: CC1C(=O)C(CN1C(=O)OC(C)(C)C)C#N
• InChI: InChI=1S/C11H16N2O3/c1-7-9(14)8(5-12)6-13(7)10(15)16-11(2,3)4/h7-8H,6H2,1-4H3
• InChIKey: SAGXHNJYGHDMQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1196157-54-6

CALCULATED PROPERTIES

• Acid pKa: 9.976045
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.1976428
• LogD (pH = 7.4): 1.1965194
• Log P: 1.1976571
• Molar Refractivity: 57.2294 cm^3
• Polarizability: 22.150177 Å^3
• Polar Surface Area: 70.4 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%