ethyl 1-[(1-ethylpyrazol-4-yl)methyl]-4-[(3-fluorophenyl)methyl]piperidin-1-ium-4-carboxylate

Systemtic Name: ethyl 1-[(1-ethylpyrazol-4-yl)methyl]-4-[(3-fluorophenyl)methyl]piperidin-1-ium-4-carboxylate Openeye Name: ethyl 1-[(1-ethylpyrazol-4-yl)methyl]-4-[(3-fluorophenyl)methyl]piperidin-1-ium-4-carboxylate CAS Name: 1-[(1-ethyl-4-pyrazolyl)methyl]-4-[(3-fluorophenyl)methyl]-4-piperidin-1-iumcarboxylic acid ethyl ester IUPAC Name: ethyl 1-[(1-ethylpyrazol-4-yl)methyl]-4-[(3-fluorophenyl)methyl]piperidin-1-ium-4-carboxylate Traditional Name: 1-[(1-ethylpyrazol-4-yl)methyl]-4-(3-fluorobenzyl)piperidin-1-ium-4-carboxylic acid ethyl ester Formula: C21H29FN3O2+ MolecularWeight: 374.472263

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Descriptors Computed from Structure

Canonical SMILES:

CCN1C=C(C=N1)C[NH+]2CCC(CC2)(CC3=CC(=CC=C3)F)C(=O)OCC

Isomeric SMILES

CCN1C=C(C=N1)C[NH+]2CCC(CC2)(CC3=CC(=CC=C3)F)C(=O)OCC

InChI

InChI=1S/C21H28FN3O2/c1-3-25-16-18(14-23-25)15-24-10-8-21(9-11-24,20(26)27-4-2)13-17-6-5-7-19(22)12-17/h5-7,12,14,16H,3-4,8-11,13,15H2,1-2H3/p+1