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

• ChemBase ID: 802884
• Molecular Formular: C14H22N2O3
• Molecular Mass: 266.33608
• Monoisotopic Mass: 266.16304257
• SMILES: N1(C(C(=O)C(C1)C#N)C(C)(C)C)C(=O)OC(C)(C)C
• Canonical SMILES: N#CC1CN(C(C1=O)C(C)(C)C)C(=O)OC(C)(C)C
• InChI: InChI=1S/C14H22N2O3/c1-13(2,3)11-10(17)9(7-15)8-16(11)12(18)19-14(4,5)6/h9,11H,8H2,1-6H3
• InChIKey: XZZSRCMUBSNZNI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1196154-92-3

CALCULATED PROPERTIES

• Acid pKa: 9.875426
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.4631352
• LogD (pH = 7.4): 2.4617193
• Log P: 2.4631531
• Molar Refractivity: 70.6231 cm^3
• Polarizability: 27.639553 Å^3
• Polar Surface Area: 70.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%