ethyl 1-[1-oxo-1-(thiophen-2-yl)propan-2-yl]piperidine-4-carboxylate

• ChemBase ID: 43179
• Molecular Formular: C15H21NO3S
• Molecular Mass: 295.39714
• Monoisotopic Mass: 295.12421454
• SMILES: C(=O)(c1sccc1)C(N1CCC(C(=O)OCC)CC1)C
• Canonical SMILES: CCOC(=O)C1CCN(CC1)C(C(=O)c1cccs1)C
• InChI: InChI=1S/C15H21NO3S/c1-3-19-15(18)12-6-8-16(9-7-12)11(2)14(17)13-5-4-10-20-13/h4-5,10-12H,3,6-9H2,1-2H3
• InChIKey: GVQLWTWCSMAPBL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-[1-oxo-1-(thiophen-2-yl)propan-2-yl]piperidine-4-carboxylate
• IUPAC Traditional name: ethyl 1-[1-oxo-1-(thiophen-2-yl)propan-2-yl]piperidine-4-carboxylate
• Synonyms: Ethyl 1-[1-oxo-1-thien-2-ylprop-2-yl]piperidine-4-carboxylate; Ethyl 1-[1-methyl-2-oxo-2-(2-thienyl)ethyl]-4-piperidinecarboxylate

Database IDs

• CAS Number: 924868-90-6
• MDL Number: MFCD08443973
• PubChem SID: 162047942
• PubChem CID: 18526085

CALCULATED PROPERTIES

• Acid pKa: 16.282509
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.7834034
• LogD (pH = 7.4): 2.4586384
• Log P: 2.47985
• Molar Refractivity: 79.1732 cm^3
• Polarizability: 30.88937 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: Oil

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%