tert-butyl 4-[(2E)-3-(dimethylamino)prop-2-enoyl]piperidine-1-carboxylate

• ChemBase ID: 37566
• Molecular Formular: C15H26N2O3
• Molecular Mass: 282.37854
• Monoisotopic Mass: 282.1943427
• SMILES: C1CN(CCC1C(=O)/C=C/N(C)C)C(=O)OC(C)(C)C
• Canonical SMILES: CN(/C=C/C(=O)C1CCN(CC1)C(=O)OC(C)(C)C)C
• InChI: InChI=1S/C15H26N2O3/c1-15(2,3)20-14(19)17-10-6-12(7-11-17)13(18)8-9-16(4)5/h8-9,12H,6-7,10-11H2,1-5H3/b9-8+
• InChIKey: NWAKHTZENIYBGL-CMDGGOBGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-[(2E)-3-(dimethylamino)prop-2-enoyl]piperidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-[(2E)-3-(dimethylamino)prop-2-enoyl]piperidine-1-carboxylate
• Synonyms: tert-Butyl 4-[(2E)-3-(dimethylamino)prop-2-enoyl]-piperidine-1-carboxylate

Database IDs

• MDL Number: MFCD08898850
• PubChem SID: 161000873
• PubChem CID: 25220572

CALCULATED PROPERTIES

• Acid pKa: 19.48207
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.81482625
• LogD (pH = 7.4): 1.7880169
• Log P: 1.8373787
• Molar Refractivity: 79.9737 cm^3
• Polarizability: 30.508312 Å^3
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false