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

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

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

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