benzyl 3-carbamoylpiperidine-1-carboxylate

• ChemBase ID: 63494
• Molecular Formular: C14H18N2O3
• Molecular Mass: 262.30432
• Monoisotopic Mass: 262.13174245
• SMILES: C1N(CC(CC1)C(=O)N)C(=O)OCc1ccccc1
• Canonical SMILES: NC(=O)C1CCCN(C1)C(=O)OCc1ccccc1
• InChI: InChI=1S/C14H18N2O3/c15-13(17)12-7-4-8-16(9-12)14(18)19-10-11-5-2-1-3-6-11/h1-3,5-6,12H,4,7-10H2,(H2,15,17)
• InChIKey: JVNTYSRHYYSZEM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl 3-carbamoylpiperidine-1-carboxylate
• IUPAC Traditional name: benzyl 3-carbamoylpiperidine-1-carboxylate
• Synonyms: Benzyl 3-carbamoylpiperidine-1-carboxylate

Database IDs

• CAS Number: 569348-14-7
• MDL Number: MFCD04115335
• PubChem SID: 162029233
• PubChem CID: 18526450

CALCULATED PROPERTIES

• Acid pKa: 16.023767
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.1829034
• LogD (pH = 7.4): 1.1829035
• Log P: 1.1829035
• Molar Refractivity: 70.5456 cm^3
• Polarizability: 27.454065 Å^3
• Polar Surface Area: 72.63 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%