methyl 3-[(2S)-3-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]-2-oxidanyl-propoxy]benzoate

Systemtic Name: methyl 3-[(2S)-3-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]-2-oxidanyl-propoxy]benzoate Openeye Name: methyl 3-[(2S)-3-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]-2-hydroxy-propoxy]benzoate CAS Name: 3-[(2S)-3-[4-(2-fluorophenyl)-1-piperazin-1-iumyl]-2-hydroxypropoxy]benzoic acid methyl ester IUPAC Name: methyl 3-[(2S)-3-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]-2-hydroxypropoxy]benzoate Traditional Name: 3-[(2S)-3-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]-2-hydroxy-propoxy]benzoic acid methyl ester Formula: C21H26FN2O4+ MolecularWeight: 389.440543

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=CC(=CC=C1)OCC(C[NH+]2CCN(CC2)C3=CC=CC=C3F)O

Isomeric SMILES

COC(=O)C1=CC(=CC=C1)OC[C@H](C[NH+]2CCN(CC2)C3=CC=CC=C3F)O

InChI

InChI=1S/C21H25FN2O4/c1-27-21(26)16-5-4-6-18(13-16)28-15-17(25)14-23-9-11-24(12-10-23)20-8-3-2-7-19(20)22/h2-8,13,17,25H,9-12,14-15H2,1H3/p+1/t17-/m0/s1