tert-butyl 4-cyano-3-oxo-2-(propan-2-yl)pyrrolidine-1-carboxylate

• ChemBase ID: 802883
• Molecular Formular: C13H20N2O3
• Molecular Mass: 252.3095
• Monoisotopic Mass: 252.14739251
• SMILES: N1(C(C(=O)C(C1)C#N)C(C)C)C(=O)OC(C)(C)C
• Canonical SMILES: CC(C1C(=O)C(CN1C(=O)OC(C)(C)C)C#N)C
• InChI: InChI=1S/C13H20N2O3/c1-8(2)10-11(16)9(6-14)7-15(10)12(17)18-13(3,4)5/h8-10H,7H2,1-5H3
• InChIKey: BDCNCFJBSOATGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-cyano-3-oxo-2-(propan-2-yl)pyrrolidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-cyano-2-isopropyl-3-oxopyrrolidine-1-carboxylate
• Synonyms: TERT-BUTYL 4-CYANO-2-ISOPROPYL-3-OXOPYRROLIDINE-1-CARBOXYLATE

Database IDs

• CAS Number: 1196157-50-2

CALCULATED PROPERTIES

• Acid pKa: 9.908862
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.0851357
• LogD (pH = 7.4): 2.0838246
• Log P: 2.0851524
• Molar Refractivity: 66.225 cm^3
• Polarizability: 25.807732 Å^3
• Polar Surface Area: 70.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%