(2R)-4-(1,3-benzodioxol-5-ylamino)-4-oxidanylidene-2-piperazin-1-ium-1-yl-butanoate

Systemtic Name: (2R)-4-(1,3-benzodioxol-5-ylamino)-4-oxidanylidene-2-piperazin-1-ium-1-yl-butanoate Openeye Name: (2R)-4-(1,3-benzodioxol-5-ylamino)-4-oxo-2-piperazin-1-ium-1-yl-butanoate CAS Name: (2R)-4-(1,3-benzodioxol-5-ylamino)-4-oxo-2-(1-piperazin-1-iumyl)butanoate IUPAC Name: (2R)-4-(1,3-benzodioxol-5-ylamino)-4-oxo-2-piperazin-1-ium-1-ylbutanoate Traditional Name: (2R)-4-(1,3-benzodioxol-5-ylamino)-4-keto-2-piperazin-1-ium-1-yl-butyrate Formula: C15H19N3O5 MolecularWeight: 321.32846

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Descriptors Computed from Structure

Canonical SMILES:

C1C[NH+](CCN1)C(CC(=O)NC2=CC3=C(C=C2)OCO3)C(=O)[O-]

Isomeric SMILES

C1C[NH+](CCN1)[C@H](CC(=O)NC2=CC3=C(C=C2)OCO3)C(=O)[O-]

InChI

InChI=1S/C15H19N3O5/c19-14(8-11(15(20)21)18-5-3-16-4-6-18)17-10-1-2-12-13(7-10)23-9-22-12/h1-2,7,11,16H,3-6,8-9H2,(H,17,19)(H,20,21)/t11-/m1/s1