methyl 3-[2-[(2R)-3-oxidanylidenepiperazin-1-ium-2-yl]ethanoylamino]benzoate

Systemtic Name: methyl 3-[2-[(2R)-3-oxidanylidenepiperazin-1-ium-2-yl]ethanoylamino]benzoate Openeye Name: methyl 3-[[2-[(2R)-3-oxopiperazin-1-ium-2-yl]acetyl]amino]benzoate CAS Name: 3-[[1-oxo-2-[(2R)-3-oxo-2-piperazin-1-iumyl]ethyl]amino]benzoic acid methyl ester IUPAC Name: methyl 3-[[2-[(2R)-3-oxopiperazin-1-ium-2-yl]acetyl]amino]benzoate Traditional Name: 3-[[2-[(2R)-3-ketopiperazin-1-ium-2-yl]acetyl]amino]benzoic acid methyl ester Formula: C14H18N3O4+ MolecularWeight: 292.31042

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=CC(=CC=C1)NC(=O)CC2C(=O)NCC[NH2+]2

Isomeric SMILES

COC(=O)C1=CC(=CC=C1)NC(=O)C[C@@H]2C(=O)NCC[NH2+]2

InChI

InChI=1S/C14H17N3O4/c1-21-14(20)9-3-2-4-10(7-9)17-12(18)8-11-13(19)16-6-5-15-11/h2-4,7,11,15H,5-6,8H2,1H3,(H,16,19)(H,17,18)/p+1/t11-/m1/s1