methyl 1-(2-chloropropanoyl)piperidine-4-carboxylate

• ChemBase ID: 253909
• Molecular Formular: C10H16ClNO3
• Molecular Mass: 233.69194
• Monoisotopic Mass: 233.08187106
• SMILES: N1(C(=O)C(Cl)C)CCC(C(=O)OC)CC1
• Canonical SMILES: COC(=O)C1CCN(CC1)C(=O)C(Cl)C
• InChI: InChI=1S/C10H16ClNO3/c1-7(11)9(13)12-5-3-8(4-6-12)10(14)15-2/h7-8H,3-6H2,1-2H3
• InChIKey: XDISJWHUULUQQM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 1-(2-chloropropanoyl)piperidine-4-carboxylate
• IUPAC Traditional name: methyl 1-(2-chloropropanoyl)piperidine-4-carboxylate
• Synonyms: methyl 1-(2-chloropropanoyl)piperidine-4-carboxylate

Database IDs

• MDL Number: MFCD09930810
• PubChem SID: 164309819
• PubChem CID: 24692478

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.74217653
• LogD (pH = 7.4): 0.74217653
• Log P: 0.74217653
• Molar Refractivity: 56.6574 cm^3
• Polarizability: 22.32391 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.018

Product Information

• Purity: 95%