ethyl 2-oxo-2-(piperidin-1-yl)acetate

• ChemBase ID: 2158
• Molecular Formular: C9H15NO3
• Molecular Mass: 185.2203
• Monoisotopic Mass: 185.10519335
• SMILES: C1CCCCN1C(=O)C(=O)OCC
• Canonical SMILES: CCOC(=O)C(=O)N1CCCCC1
• InChI: InChI=1S/C9H15NO3/c1-2-13-9(12)8(11)10-6-4-3-5-7-10/h2-7H2,1H3
• InChIKey: ASBDXHCMVYVJQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-oxo-2-(piperidin-1-yl)acetate
• IUPAC Traditional name: ethyl 1-piperidineoxoacetate
• Synonyms: Ethyl Oxo(Piperidin-1-Yl)Acetate

Database IDs

• CAS Number: 53074-96-7
• PubChem SID: 46506075; 160965612
• PubChem CID: 104406

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.9630594
• LogD (pH = 7.4): 0.9630594
• Log P: 0.9630594
• Molar Refractivity: 47.7139 cm^3
• Polarizability: 18.603695 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 1.01
• LOG S: -0.78
• Solubility (Water): 3.10e+01 g/l

DETAILS

DrugBank - DB02419

Drug information: experimental