ethyl piperidine-1-carboxylate

• ChemBase ID: 168742
• Molecular Formular: C8H15NO2
• Molecular Mass: 157.2102
• Monoisotopic Mass: 157.11027873
• SMILES: C1CCCN(C1)C(=O)OCC
• Canonical SMILES: CCOC(=O)N1CCCCC1
• InChI: InChI=1S/C8H15NO2/c1-2-11-8(10)9-6-4-3-5-7-9/h2-7H2,1H3
• InChIKey: YSPVHAUJXLGZHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl piperidine-1-carboxylate
• IUPAC Traditional name: ethyl piperidine-1-carboxylate
• Synonyms: 1-Piperidinecarboxylic Acid Ethyl Ester; 1-Ethoxycarbonylpiperidine; N-(Ethoxycarbonyl)piperidine; N-Carbethoxypiperidine; NSC 100911; NSC 236; Ethyl 1-piperidinecarboxylate

Database IDs

• CAS Number: 5325-94-0
• PubChem SID: 162262874
• PubChem CID: 21399

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.2435291
• LogD (pH = 7.4): 1.2435291
• Log P: 1.2435291
• Molar Refractivity: 42.7735 cm^3
• Polarizability: 16.65312 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - E925600

N-acylpiperidine derivative used in structure correlation studies with respect to mosquito repellent activity.

REFERENCES

• Katritzky, A.R. et al.: Proc. Nat Acad. Sci. U.S.A., 105, 7359 (2008)