ethyl 1-(2-chloroacetyl)piperidine-3-carboxylate

• ChemBase ID: 117782
• Molecular Formular: C10H16ClNO3
• Molecular Mass: 233.69194
• Monoisotopic Mass: 233.08187106
• SMILES: N1(C(=O)CCl)CC(C(=O)OCC)CCC1
• Canonical SMILES: CCOC(=O)C1CCCN(C1)C(=O)CCl
• InChI: InChI=1S/C10H16ClNO3/c1-2-15-10(14)8-4-3-5-12(7-8)9(13)6-11/h8H,2-7H2,1H3
• InChIKey: QWBCFYAGERCGJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-(2-chloroacetyl)piperidine-3-carboxylate
• IUPAC Traditional name: ethyl 1-(2-chloroacetyl)piperidine-3-carboxylate
• Synonyms: ethyl 1-(chloroacetyl)piperidine-3-carboxylate; 1-(2-Chloro-acetyl)-piperidine-3-carboxylic acid ethyl ester

Database IDs

• MDL Number: MFCD01268044
• PubChem SID: 162090018
• PubChem CID: 4657580

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.6861277
• LogD (pH = 7.4): 0.6861277
• Log P: 0.6861277
• Molar Refractivity: 56.7581 cm^3
• Polarizability: 22.323002 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 73 - 75°C
• Partition Coefficient: 0.755
• Hydrophobicity(logP): 1.143

Product Information

• Purity: 95%; 95+%