tert-butyl (3E)-3-[(dimethylamino)methylidene]-4-oxopyrrolidine-1-carboxylate

• ChemBase ID: 799490
• Molecular Formular: C12H20N2O3
• Molecular Mass: 240.2988
• Monoisotopic Mass: 240.14739251
• SMILES: N1(C/C(=C\N(C)C)/C(=O)C1)C(=O)OC(C)(C)C
• Canonical SMILES: CN(/C=C/1\CN(CC1=O)C(=O)OC(C)(C)C)C
• InChI: InChI=1S/C12H20N2O3/c1-12(2,3)17-11(16)14-7-9(6-13(4)5)10(15)8-14/h6H,7-8H2,1-5H3/b9-6+
• InChIKey: NICVZJAVRBPUME-RMKNXTFCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl (3E)-3-[(dimethylamino)methylidene]-4-oxopyrrolidine-1-carboxylate
• IUPAC Traditional name: tert-butyl (3E)-3-[(dimethylamino)methylidene]-4-oxopyrrolidine-1-carboxylate
• Synonyms: (E)-tert-butyl 3-((dimethylamino)methylene)-4-oxopyrrolidine-1-carboxylate

Database IDs

• CAS Number: 157327-42-9(ZEmixture)

CALCULATED PROPERTIES

• Acid pKa: 18.62033
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.8756075
• LogD (pH = 7.4): 0.8756078
• Log P: 0.8756078
• Molar Refractivity: 65.5469 cm^3
• Polarizability: 25.002832 Å^3
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%