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

• ChemBase ID: 117795
• Molecular Formular: C10H17ClN2O3
• Molecular Mass: 248.70658
• Monoisotopic Mass: 248.09277009
• SMILES: N1(C(=O)OCC)CCC(NC(=O)CCl)CC1
• Canonical SMILES: CCOC(=O)N1CCC(CC1)NC(=O)CCl
• InChI: InChI=1S/C10H17ClN2O3/c1-2-16-10(15)13-5-3-8(4-6-13)12-9(14)7-11/h8H,2-7H2,1H3,(H,12,14)
• InChIKey: QHXPNDBRFVFWIV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-(2-chloroacetamido)piperidine-1-carboxylate
• IUPAC Traditional name: ethyl 4-(2-chloroacetamido)piperidine-1-carboxylate
• Synonyms: ethyl 4-[(chloroacetyl)amino]piperidine-1-carboxylate

Database IDs

• MDL Number: MFCD07838315
• PubChem SID: 162102694
• PubChem CID: 7131816

CALCULATED PROPERTIES

• Acid pKa: 13.085959
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.039468907
• LogD (pH = 7.4): -0.03946969
• Log P: -0.039468896
• Molar Refractivity: 60.2103 cm^3
• Polarizability: 23.487072 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.701
• Hydrophobicity(logP): 0.372

Product Information

• Purity: 95%; 95+%