methyl (2R)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-2-methyl-propanoate

Systemtic Name: methyl (2R)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-2-methyl-propanoate Openeye Name: methyl (2R)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-2-methyl-propanoate CAS Name: (2R)-3-[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazin-4-iumyl]-2-methylpropanoic acid methyl ester IUPAC Name: methyl (2R)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-2-methylpropanoate Traditional Name: (2R)-2-methyl-3-(4-piperonylpiperazin-4-ium-1-yl)propionic acid methyl ester Formula: C17H25N2O4+ MolecularWeight: 321.3914

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Descriptors Computed from Structure

Canonical SMILES:

CC(CN1CC[NH+](CC1)CC2=CC3=C(C=C2)OCO3)C(=O)OC

Isomeric SMILES

C[C@H](CN1CC[NH+](CC1)CC2=CC3=C(C=C2)OCO3)C(=O)OC

InChI

InChI=1S/C17H24N2O4/c1-13(17(20)21-2)10-18-5-7-19(8-6-18)11-14-3-4-15-16(9-14)23-12-22-15/h3-4,9,13H,5-8,10-12H2,1-2H3/p+1/t13-/m1/s1