methyl 2-oxidanyl-3-[(1R)-3-oxidanylidene-1-phenyl-3-piperazin-4-ium-1-yl-propyl]benzoate

Systemtic Name: methyl 2-oxidanyl-3-[(1R)-3-oxidanylidene-1-phenyl-3-piperazin-4-ium-1-yl-propyl]benzoate Openeye Name: methyl 2-hydroxy-3-[(1R)-3-oxo-1-phenyl-3-piperazin-4-ium-1-yl-propyl]benzoate CAS Name: 2-hydroxy-3-[(1R)-3-oxo-1-phenyl-3-(1-piperazin-4-iumyl)propyl]benzoic acid methyl ester IUPAC Name: methyl 2-hydroxy-3-[(1R)-3-oxo-1-phenyl-3-piperazin-4-ium-1-ylpropyl]benzoate Traditional Name: 2-hydroxy-3-[(1R)-3-keto-1-phenyl-3-piperazin-4-ium-1-yl-propyl]benzoic acid methyl ester Formula: C21H25N2O4+ MolecularWeight: 369.4342

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=C(C(=CC=C1)C(CC(=O)N2CC[NH2+]CC2)C3=CC=CC=C3)O

Isomeric SMILES

COC(=O)C1=C(C(=CC=C1)[C@H](CC(=O)N2CC[NH2+]CC2)C3=CC=CC=C3)O

InChI

InChI=1S/C21H24N2O4/c1-27-21(26)17-9-5-8-16(20(17)25)18(15-6-3-2-4-7-15)14-19(24)23-12-10-22-11-13-23/h2-9,18,22,25H,10-14H2,1H3/p+1/t18-/m1/s1