benzyl 4-carbamoylpiperidine-1-carboxylate

• ChemBase ID: 80454
• Molecular Formular: C14H18N2O3
• Molecular Mass: 262.30432
• Monoisotopic Mass: 262.13174245
• SMILES: N1(C(=O)OCc2ccccc2)CCC(C(=O)N)CC1
• Canonical SMILES: O=C(N1CCC(CC1)C(=O)N)OCc1ccccc1
• InChI: InChI=1S/C14H18N2O3/c15-13(17)12-6-8-16(9-7-12)14(18)19-10-11-4-2-1-3-5-11/h1-5,12H,6-10H2,(H2,15,17)
• InChIKey: UNJWOPBEKPMSGH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl 4-carbamoylpiperidine-1-carboxylate
• IUPAC Traditional name: benzyl 4-carbamoylpiperidine-1-carboxylate
• Synonyms: benzyl 4-(aminocarbonyl)tetrahydro-1(2H)-pyridinecarboxylate; Benzyl 4-carbaMoylpiperidine-1-carboxylate

Database IDs

• CAS Number: 167757-45-1
• MDL Number: MFCD01568760
• PubChem SID: 162067574
• PubChem CID: 2776131

CALCULATED PROPERTIES

• Acid pKa: 15.938243
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.026996
• LogD (pH = 7.4): 1.0269961
• Log P: 1.0269961
• Molar Refractivity: 70.6996 cm^3
• Polarizability: 27.454065 Å^3
• Polar Surface Area: 72.63 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95%; 97%