ethyl 1-(2-chloroacetyl)piperidine-4-carboxylate

• ChemBase ID: 83144
• Molecular Formular: C10H16ClNO3
• Molecular Mass: 233.69194
• Monoisotopic Mass: 233.08187106
• SMILES: N1(C(=O)CCl)CCC(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)C1CCN(CC1)C(=O)CCl
• InChI: InChI=1S/C10H16ClNO3/c1-2-15-10(14)8-3-5-12(6-4-8)9(13)7-11/h8H,2-7H2,1H3
• InChIKey: QEHUOCAVXLYCAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-(2-chloroacetyl)piperidine-4-carboxylate
• IUPAC Traditional name: ethyl 1-(2-chloroacetyl)piperidine-4-carboxylate
• Synonyms: ethyl 1-(chloroacetyl)piperidine-4-carboxylate; Ethyl 1-(2-chloroacetyl)piperidine-4-carboxylate

Database IDs

• CAS Number: 318280-71-6
• MDL Number: MFCD01480849
• PubChem SID: 162070263
• PubChem CID: 736836

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.53022027
• LogD (pH = 7.4): 0.53022027
• Log P: 0.53022027
• Molar Refractivity: 56.9121 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

• Partition Coefficient: 0.755

Safety Information

• Storage Warning: Corrosive/Irritant

Product Information

• Purity: 95+%