ethyl (3S)-1-[(5-ethanoylthiophen-3-yl)methyl]-3-[(2-fluorophenyl)methyl]piperidin-1-ium-3-carboxylate

Systemtic Name: ethyl (3S)-1-[(5-ethanoylthiophen-3-yl)methyl]-3-[(2-fluorophenyl)methyl]piperidin-1-ium-3-carboxylate Openeye Name: ethyl (3S)-1-[(5-acetyl-3-thienyl)methyl]-3-[(2-fluorophenyl)methyl]piperidin-1-ium-3-carboxylate CAS Name: (3S)-1-[(5-acetyl-3-thiophenyl)methyl]-3-[(2-fluorophenyl)methyl]-3-piperidin-1-iumcarboxylic acid ethyl ester IUPAC Name: ethyl (3S)-1-[(5-acetylthiophen-3-yl)methyl]-3-[(2-fluorophenyl)methyl]piperidin-1-ium-3-carboxylate Traditional Name: (3S)-1-[(5-acetyl-3-thienyl)methyl]-3-(2-fluorobenzyl)piperidin-1-ium-3-carboxylic acid ethyl ester Formula: C22H27FNO3S+ MolecularWeight: 404.518083

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1(CCC[NH+](C1)CC2=CSC(=C2)C(=O)C)CC3=CC=CC=C3F

Isomeric SMILES

CCOC(=O)[C@@]1(CCC[NH+](C1)CC2=CSC(=C2)C(=O)C)CC3=CC=CC=C3F

InChI

InChI=1S/C22H26FNO3S/c1-3-27-21(26)22(12-18-7-4-5-8-19(18)23)9-6-10-24(15-22)13-17-11-20(16(2)25)28-14-17/h4-5,7-8,11,14H,3,6,9-10,12-13,15H2,1-2H3/p+1/t22-/m0/s1