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

• ChemBase ID: 802882
• Molecular Formular: C12H18N2O3
• Molecular Mass: 238.28292
• Monoisotopic Mass: 238.13174245
• SMILES: N1(C(C(=O)C(C1)C#N)CC)C(=O)OC(C)(C)C
• Canonical SMILES: CCC1C(=O)C(CN1C(=O)OC(C)(C)C)C#N
• InChI: InChI=1S/C12H18N2O3/c1-5-9-10(15)8(6-13)7-14(9)11(16)17-12(2,3)4/h8-9H,5,7H2,1-4H3
• InChIKey: HEQLFIDMGZNTDD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1196155-81-3

CALCULATED PROPERTIES

• Acid pKa: 9.942403
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.7201641
• LogD (pH = 7.4): 1.7189503
• Log P: 1.7201796
• Molar Refractivity: 61.7534 cm^3
• Polarizability: 23.977812 Å^3
• Polar Surface Area: 70.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%