ethanedioic acid; methyl 3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-methyl-propanoate

Systemtic Name: ethanedioic acid; methyl 3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-methyl-propanoate Openeye Name: methyl 3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-methyl-propanoate; oxalic acid CAS Name: 3-[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazinyl]-2-methylpropanoic acid methyl ester; oxalic acid IUPAC Name: methyl 3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-methylpropanoate; oxalic acid Traditional Name: 2-methyl-3-(4-piperonylpiperazino)propionic acid methyl ester; oxalic acid Formula: C19H26N2O8 MolecularWeight: 410.41834

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Descriptors Computed from Structure

Canonical SMILES:

CC(CN1CCN(CC1)CC2=CC3=C(C=C2)OCO3)C(=O)OC.C(=O)(C(=O)O)O

Isomeric SMILES

CC(CN1CCN(CC1)CC2=CC3=C(C=C2)OCO3)C(=O)OC.C(=O)(C(=O)O)O

InChI

InChI=1S/C17H24N2O4.C2H2O4/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;3-1(4)2(5)6/h3-4,9,13H,5-8,10-12H2,1-2H3;(H,3,4)(H,5,6)