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

• ChemBase ID: 253867
• Molecular Formular: C11H19ClN2O3
• Molecular Mass: 262.73316
• Monoisotopic Mass: 262.10842016
• SMILES: N1(C(=O)OCC)CCC(NC(=O)C(Cl)C)CC1
• Canonical SMILES: CCOC(=O)N1CCC(CC1)NC(=O)C(Cl)C
• InChI: InChI=1S/C11H19ClN2O3/c1-3-17-11(16)14-6-4-9(5-7-14)13-10(15)8(2)12/h8-9H,3-7H2,1-2H3,(H,13,15)
• InChIKey: LUCWIXIGXAKJCL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-(2-chloropropanamido)piperidine-1-carboxylate
• IUPAC Traditional name: ethyl 4-(2-chloropropanamido)piperidine-1-carboxylate
• Synonyms: ethyl 4-(2-chloropropanamido)piperidine-1-carboxylate

Database IDs

• MDL Number: MFCD09930256
• PubChem SID: 164309777
• PubChem CID: 24691959

CALCULATED PROPERTIES

• Acid pKa: 13.117819
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.5292953
• LogD (pH = 7.4): 0.5292946
• Log P: 0.5292953
• Molar Refractivity: 64.7042 cm^3
• Polarizability: 25.309052 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.901

Product Information

• Purity: 95%