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

• ChemBase ID: 253901
• Molecular Formular: C11H18ClNO3
• Molecular Mass: 247.71852
• Monoisotopic Mass: 247.09752112
• SMILES: N1(C(=O)C(Cl)C)CC(C(=O)OCC)CCC1
• Canonical SMILES: CCOC(=O)C1CCCN(C1)C(=O)C(Cl)C
• InChI: InChI=1S/C11H18ClNO3/c1-3-16-11(15)9-5-4-6-13(7-9)10(14)8(2)12/h8-9H,3-7H2,1-2H3
• InChIKey: RVXRWTIRJZHIJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-(2-chloropropanoyl)piperidine-3-carboxylate
• IUPAC Traditional name: ethyl 1-(2-chloropropanoyl)piperidine-3-carboxylate
• Synonyms: ethyl 1-(2-chloropropanoyl)piperidine-3-carboxylate

Database IDs

• MDL Number: MFCD09941561
• PubChem SID: 164309811
• PubChem CID: 24702401

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.254892
• LogD (pH = 7.4): 1.254892
• Log P: 1.254892
• Molar Refractivity: 61.252 cm^3
• Polarizability: 24.147217 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.672

Product Information

• Purity: 95%