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

• ChemBase ID: 802885
• Molecular Formular: C14H20N2O3
• Molecular Mass: 264.3202
• Monoisotopic Mass: 264.14739251
• SMILES: N1(C(C(=O)C(C1)C#N)C1CCC1)C(=O)OC(C)(C)C
• Canonical SMILES: N#CC1CN(C(C1=O)C1CCC1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C14H20N2O3/c1-14(2,3)19-13(18)16-8-10(7-15)12(17)11(16)9-5-4-6-9/h9-11H,4-6,8H2,1-3H3
• InChIKey: BBBBFYCWDFQCRF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1196153-34-0

CALCULATED PROPERTIES

• Acid pKa: 9.902285
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.065978
• LogD (pH = 7.4): 2.0646472
• Log P: 2.0659952
• Molar Refractivity: 69.0238 cm^3
• Polarizability: 26.923918 Å^3
• Polar Surface Area: 70.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%