tert-butyl 4-(3-hydroxy-N-phenylpropanamido)piperidine-1-carboxylate

• ChemBase ID: 163518
• Molecular Formular: C19H28N2O4
• Molecular Mass: 348.43662
• Monoisotopic Mass: 348.20490739
• SMILES: C1CN(CCC1N(c1ccccc1)C(=O)CCO)C(=O)OC(C)(C)C
• Canonical SMILES: OCCC(=O)N(c1ccccc1)C1CCN(CC1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C19H28N2O4/c1-19(2,3)25-18(24)20-12-9-16(10-13-20)21(17(23)11-14-22)15-7-5-4-6-8-15/h4-8,16,22H,9-14H2,1-3H3
• InChIKey: NMRRQMQLVDVYOH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-(3-hydroxy-N-phenylpropanamido)piperidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-(3-hydroxy-N-phenylpropanamido)piperidine-1-carboxylate
• Synonyms: 3-Hydroxy-N-phenyl-N-4-(N-tert-butoxycarbonylpiperidinylpropanamide); N-tert-Butoxycarbonyl ω-Hydroxy Norfentanyl

Database IDs

• PubChem SID: 162257653
• PubChem CID: 71314468

CALCULATED PROPERTIES

• Acid pKa: 15.767781
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4217381
• LogD (pH = 7.4): 1.4217381
• Log P: 1.4217381
• Molar Refractivity: 95.59 cm^3
• Polarizability: 37.271175 Å^3
• Polar Surface Area: 70.08 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromathen; Ethyl Acetate; Methanol
• Apperance: Pale Brown Solid

DETAILS

Toronto Research Chemicals - B809000

Protected Fentanyl metabolite.