ethyl 2-[(2S)-3-oxidanylidene-1-[(3-phenoxyphenyl)methyl]piperazin-1-ium-2-yl]ethanoate

Systemtic Name: ethyl 2-[(2S)-3-oxidanylidene-1-[(3-phenoxyphenyl)methyl]piperazin-1-ium-2-yl]ethanoate Openeye Name: ethyl 2-[(2S)-3-oxo-1-[(3-phenoxyphenyl)methyl]piperazin-1-ium-2-yl]acetate CAS Name: 2-[(2S)-3-oxo-1-[(3-phenoxyphenyl)methyl]-2-piperazin-1-iumyl]acetic acid ethyl ester IUPAC Name: ethyl 2-[(2S)-3-oxo-1-[(3-phenoxyphenyl)methyl]piperazin-1-ium-2-yl]acetate Traditional Name: 2-[(2S)-3-keto-1-(3-phenoxybenzyl)piperazin-1-ium-2-yl]acetic acid ethyl ester Formula: C21H25N2O4+ MolecularWeight: 369.4342

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)CC1C(=O)NCC[NH+]1CC2=CC(=CC=C2)OC3=CC=CC=C3

Isomeric SMILES

CCOC(=O)C[C@H]1C(=O)NCC[NH+]1CC2=CC(=CC=C2)OC3=CC=CC=C3

InChI

InChI=1S/C21H24N2O4/c1-2-26-20(24)14-19-21(25)22-11-12-23(19)15-16-7-6-10-18(13-16)27-17-8-4-3-5-9-17/h3-10,13,19H,2,11-12,14-15H2,1H3,(H,22,25)/p+1/t19-/m0/s1