ethyl 1-(3-chloropropanoyl)piperidine-4-carboxylate

• ChemBase ID: 60556
• Molecular Formular: C11H18ClNO3
• Molecular Mass: 247.71852
• Monoisotopic Mass: 247.09752112
• SMILES: N1(C(=O)CCCl)CCC(C(=O)OCC)CC1
• Canonical SMILES: ClCCC(=O)N1CCC(CC1)C(=O)OCC
• InChI: InChI=1S/C11H18ClNO3/c1-2-16-11(15)9-4-7-13(8-5-9)10(14)3-6-12/h9H,2-8H2,1H3
• InChIKey: RQAVOJRSNJZSIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-(3-chloropropanoyl)piperidine-4-carboxylate
• IUPAC Traditional name: ethyl 1-(3-chloropropanoyl)piperidine-4-carboxylate
• Synonyms: Ethyl 1-(3-chloropropanoyl)piperidine-4-carboxylate; ethyl 1-(3-chloropropanoyl)-4-piperidinecarboxylate

Database IDs

• CAS Number: 349404-53-1
• MDL Number: MFCD02973961
• PubChem SID: 162026297
• PubChem CID: 3333874

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.76723295
• LogD (pH = 7.4): 0.767233
• Log P: 0.767233
• Molar Refractivity: 61.6115 cm^3
• Polarizability: 24.143778 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false