hydrogen methyl 1-benzyl-4-oxopiperidine-3-carboxylate chloride

• ChemBase ID: 286769
• Molecular Formular: C14H17ClNO3-
• Molecular Mass: 282.74268
• Monoisotopic Mass: 282.08969609
• SMILES: c1c(CN2CC(C(=O)CC2)C(=O)OC)cccc1.[Cl-]
• Canonical SMILES: COC(=O)C1CN(CCC1=O)Cc1ccccc1.[Cl-]
• InChI: InChI=1S/C14H17NO3.ClH/c1-18-14(17)12-10-15(8-7-13(12)16)9-11-5-3-2-4-6-11;/h2-6,12H,7-10H2,1H3;1H/p-1
• InChIKey: BRADBAOVPACOQQ-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: hydrogen methyl 1-benzyl-4-oxopiperidine-3-carboxylate chloride
• IUPAC Traditional name: hydrogen methyl 1-benzyl-4-oxopiperidine-3-carboxylate chloride
• Synonyms: Methyl 1-benzyl-4-oxo-3-piperidinecarboxylate hydrochloride

Database IDs

• CAS Number: 3939-01-3
• MDL Number: MFCD00012799
• PubChem SID: 180672300
• PubChem CID: 44828656

CALCULATED PROPERTIES

• Acid pKa: 11.005442
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.1916755
• LogD (pH = 7.4): 1.9813349
• Log P: 1.7781788
• Molar Refractivity: 68.1369 cm^3
• Polarizability: 26.694532 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%