ethyl 4-[2-[(2R)-3-oxidanylidenepiperazin-1-ium-2-yl]ethanoylamino]benzoate

Systemtic Name: ethyl 4-[2-[(2R)-3-oxidanylidenepiperazin-1-ium-2-yl]ethanoylamino]benzoate Openeye Name: ethyl 4-[[2-[(2R)-3-oxopiperazin-1-ium-2-yl]acetyl]amino]benzoate CAS Name: 4-[[1-oxo-2-[(2R)-3-oxo-2-piperazin-1-iumyl]ethyl]amino]benzoic acid ethyl ester IUPAC Name: ethyl 4-[[2-[(2R)-3-oxopiperazin-1-ium-2-yl]acetyl]amino]benzoate Traditional Name: 4-[[2-[(2R)-3-ketopiperazin-1-ium-2-yl]acetyl]amino]benzoic acid ethyl ester Formula: C15H20N3O4+ MolecularWeight: 306.337

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C15H19N3O4/c1-2-22-15(21)10-3-5-11(6-4-10)18-13(19)9-12-14(20)17-8-7-16-12/h3-6,12,16H,2,7-9H2,1H3,(H,17,20)(H,18,19)/p+1/t12-/m1/s1