methyl (2S)-2-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]carbonylamino]-3-methyl-butanoate

Systemtic Name: methyl (2S)-2-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]carbonylamino]-3-methyl-butanoate Openeye Name: methyl (2S)-2-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-carbonyl]amino]-3-methyl-butanoate CAS Name: (2S)-2-[[[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazin-4-iumyl]-oxomethyl]amino]-3-methylbutanoic acid methyl ester IUPAC Name: methyl (2S)-2-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-carbonyl]amino]-3-methylbutanoate Traditional Name: (2S)-3-methyl-2-[(4-piperonylpiperazin-4-ium-1-carbonyl)amino]butyric acid methyl ester Formula: C19H28N3O5+ MolecularWeight: 378.44272

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)C(C(=O)OC)NC(=O)N1CC[NH+](CC1)CC2=CC3=C(C=C2)OCO3

Isomeric SMILES

CC(C)[C@@H](C(=O)OC)NC(=O)N1CC[NH+](CC1)CC2=CC3=C(C=C2)OCO3

InChI

InChI=1S/C19H27N3O5/c1-13(2)17(18(23)25-3)20-19(24)22-8-6-21(7-9-22)11-14-4-5-15-16(10-14)27-12-26-15/h4-5,10,13,17H,6-9,11-12H2,1-3H3,(H,20,24)/p+1/t17-/m0/s1