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

• ChemBase ID: 286760
• Molecular Formular: C15H19ClNO3-
• Molecular Mass: 296.76926
• Monoisotopic Mass: 296.10534615
• SMILES: c1c(CN2CC(=O)C(C(=O)OCC)CC2)cccc1.[Cl-]
• Canonical SMILES: CCOC(=O)C1CCN(CC1=O)Cc1ccccc1.[Cl-]
• InChI: InChI=1S/C15H19NO3.ClH/c1-2-19-15(18)13-8-9-16(11-14(13)17)10-12-6-4-3-5-7-12;/h3-7,13H,2,8-11H2,1H3;1H/p-1
• InChIKey: UQOMEAWPKSISII-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: hydrogen ethyl 1-benzyl-3-oxopiperidine-4-carboxylate chloride
• IUPAC Traditional name: hydrogen ethyl 1-benzyl-3-oxopiperidine-4-carboxylate chloride
• Synonyms: Ethyl 1-benzyl-3-oxopiperidine-4-carboxylate hydrochloride

Database IDs

• CAS Number: 52763-21-0
• MDL Number: MFCD00012792
• PubChem SID: 180672291
• PubChem CID: 51066588

CALCULATED PROPERTIES

• Acid pKa: 9.23442
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.316002
• LogD (pH = 7.4): 2.411671
• Log P: 2.1866353
• Molar Refractivity: 72.9411 cm^3
• Polarizability: 28.534418 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%