(1S,6S)-6-[4-[(4-fluorophenyl)methyl]piperazin-4-ium-1-yl]carbonylcyclohex-3-ene-1-carboxylate

Systemtic Name: (1S,6S)-6-[4-[(4-fluorophenyl)methyl]piperazin-4-ium-1-yl]carbonylcyclohex-3-ene-1-carboxylate Openeye Name: (1S,6S)-6-[4-[(4-fluorophenyl)methyl]piperazin-4-ium-1-carbonyl]cyclohex-3-ene-1-carboxylate CAS Name: (1S,6S)-6-[[4-[(4-fluorophenyl)methyl]-1-piperazin-4-iumyl]-oxomethyl]-1-cyclohex-3-enecarboxylate IUPAC Name: (1S,6S)-6-[4-[(4-fluorophenyl)methyl]piperazin-4-ium-1-carbonyl]cyclohex-3-ene-1-carboxylate Traditional Name: (1S,6S)-6-[4-(4-fluorobenzyl)piperazin-4-ium-1-carbonyl]cyclohex-3-ene-1-carboxylate Formula: C19H23FN2O3 MolecularWeight: 346.395923

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CC[NH+]1CC2=CC=C(C=C2)F)C(=O)C3CC=CCC3C(=O)[O-]

Isomeric SMILES

C1CN(CC[NH+]1CC2=CC=C(C=C2)F)C(=O)[C@H]3CC=CC[C@@H]3C(=O)[O-]

InChI

InChI=1S/C19H23FN2O3/c20-15-7-5-14(6-8-15)13-21-9-11-22(12-10-21)18(23)16-3-1-2-4-17(16)19(24)25/h1-2,5-8,16-17H,3-4,9-13H2,(H,24,25)/t16-,17-/m0/s1