butyl 4-[2-[(2S)-3-oxidanylidenepiperazin-1-ium-2-yl]ethanoylamino]benzoate

Systemtic Name: butyl 4-[2-[(2S)-3-oxidanylidenepiperazin-1-ium-2-yl]ethanoylamino]benzoate Openeye Name: butyl 4-[[2-[(2S)-3-oxopiperazin-1-ium-2-yl]acetyl]amino]benzoate CAS Name: 4-[[1-oxo-2-[(2S)-3-oxo-2-piperazin-1-iumyl]ethyl]amino]benzoic acid butyl ester IUPAC Name: butyl 4-[[2-[(2S)-3-oxopiperazin-1-ium-2-yl]acetyl]amino]benzoate Traditional Name: 4-[[2-[(2S)-3-ketopiperazin-1-ium-2-yl]acetyl]amino]benzoic acid butyl ester Formula: C17H24N3O4+ MolecularWeight: 334.39016

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C17H23N3O4/c1-2-3-10-24-17(23)12-4-6-13(7-5-12)20-15(21)11-14-16(22)19-9-8-18-14/h4-7,14,18H,2-3,8-11H2,1H3,(H,19,22)(H,20,21)/p+1/t14-/m0/s1