methyl 2-[1-(thiophene-2-carbonyl)piperidin-4-yl]acetate

• ChemBase ID: 58023
• Molecular Formular: C13H17NO3S
• Molecular Mass: 267.34398
• Monoisotopic Mass: 267.09291441
• SMILES: C(=O)(N1CCC(CC(=O)OC)CC1)c1sccc1
• Canonical SMILES: COC(=O)CC1CCN(CC1)C(=O)c1cccs1
• InChI: InChI=1S/C13H17NO3S/c1-17-12(15)9-10-4-6-14(7-5-10)13(16)11-3-2-8-18-11/h2-3,8,10H,4-7,9H2,1H3
• InChIKey: CVLXUCQVKFTPSE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-[1-(thiophene-2-carbonyl)piperidin-4-yl]acetate
• IUPAC Traditional name: methyl 2-[1-(thiophene-2-carbonyl)piperidin-4-yl]acetate
• Synonyms: Methyl [1-(2-thienylcarbonyl)piperidin-4-yl]-acetate

Database IDs

• MDL Number: MFCD13248771
• PubChem SID: 162062786
• PubChem CID: 17609612

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.5917257
• LogD (pH = 7.4): 1.5917258
• Log P: 1.5917258
• Molar Refractivity: 69.5458 cm^3
• Polarizability: 26.658289 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false