tert-butyl 4-(N-phenylprop-2-enamido)piperidine-1-carboxylate

• ChemBase ID: 163516
• Molecular Formular: C19H26N2O3
• Molecular Mass: 330.42134
• Monoisotopic Mass: 330.1943427
• SMILES: C1C(CCN(C1)C(=O)OC(C)(C)C)N(c1ccccc1)C(=O)C=C
• Canonical SMILES: C=CC(=O)N(c1ccccc1)C1CCN(CC1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C19H26N2O3/c1-5-17(22)21(15-9-7-6-8-10-15)16-11-13-20(14-12-16)18(23)24-19(2,3)4/h5-10,16H,1,11-14H2,2-4H3
• InChIKey: GXZZEICGWPHIRZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-(N-phenylprop-2-enamido)piperidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-(N-phenylprop-2-enamido)piperidine-1-carboxylate
• Synonyms: 4-(aArylanilido)-1-piperidinecarboxylic Acid 1,1-Dimethylethyl Ester; 1-(tert-Butyloxycarbonyl)-4-(acrylanilido)piperidine; N-tert-Butoxycarbonyl-4-(acrylanilido)piperidine

Database IDs

• PubChem SID: 162257651
• PubChem CID: 71314466

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.7582657
• LogD (pH = 7.4): 2.7582664
• Log P: 2.7582664
• Molar Refractivity: 93.8361 cm^3
• Polarizability: 36.3946 Å^3
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Ethyl Acetate; Methanol; Tetrahydrofuran
• Apperance: White Solid

DETAILS

Toronto Research Chemicals - B806945

Intermediate in the preparation of Fentanyl derivatives.