tert-butyl 2-[(dimethylamino)methylidene]-3-oxobutanoate

• ChemBase ID: 79239
• Molecular Formular: C11H19NO3
• Molecular Mass: 213.27346
• Monoisotopic Mass: 213.13649347
• SMILES: O(C(=O)/C(=C/N(C)C)/C(=O)C)C(C)(C)C
• Canonical SMILES: CN(/C=C(/C(=O)OC(C)(C)C)\C(=O)C)C
• InChI: InChI=1S/C11H19NO3/c1-8(13)9(7-12(5)6)10(14)15-11(2,3)4/h7H,1-6H3
• InChIKey: KJFFPNCTSYAOCU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 2-[(dimethylamino)methylidene]-3-oxobutanoate
• IUPAC Traditional name: tert-butyl 2-[(dimethylamino)methylidene]-3-oxobutanoate
• Synonyms: tert-butyl 2-acetyl-3-(dimethylamino)acrylate

Database IDs

• MDL Number: MFCD00828937
• PubChem SID: 162044002
• PubChem CID: 5903013

CALCULATED PROPERTIES

• Acid pKa: 18.221504
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.4169327
• LogD (pH = 7.4): 1.4703131
• Log P: 1.4710379
• Molar Refractivity: 59.196 cm^3
• Polarizability: 22.736542 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true