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

• ChemBase ID: 43198
• Molecular Formular: C13H22N2O3
• Molecular Mass: 254.32538
• Monoisotopic Mass: 254.16304257
• SMILES: C\1(=C/N(C)C)/CN(C(=O)OC(C)(C)C)CCC1=O
• Canonical SMILES: CN(/C=C/1\CN(CCC1=O)C(=O)OC(C)(C)C)C
• InChI: InChI=1S/C13H22N2O3/c1-13(2,3)18-12(17)15-7-6-11(16)10(9-15)8-14(4)5/h8H,6-7,9H2,1-5H3/b10-8+
• InChIKey: YUSMZDVTEOAHDL-CSKARUKUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl (3E)-3-[(dimethylamino)methylidene]-4-oxopiperidine-1-carboxylate
• IUPAC Traditional name: tert-butyl (3E)-3-[(dimethylamino)methylidene]-4-oxopiperidine-1-carboxylate
• Synonyms: tert-Butyl 3-[(dimethylamino)methylene]-4-oxotetrahydro-1(2H)-pyridinecarboxylate

Database IDs

• CAS Number: 157327-41-8
• MDL Number: MFCD08443986
• PubChem SID: 162047961
• PubChem CID: 10610967

CALCULATED PROPERTIES

• Acid pKa: 18.564013
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.5653171
• LogD (pH = 7.4): 1.0990133
• Log P: 1.1126205
• Molar Refractivity: 70.2463 cm^3
• Polarizability: 26.836615 Å^3
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 85 - 87 °C; 85-87°C

Safety Information

• Storage Condition: Store under N2
• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%