(E)-but-2-enedioic acid; [1-(1-methylpyrrolidin-3-yl)-1-phenyl-propyl] propanoate

Systemtic Name: (E)-but-2-enedioic acid; [1-(1-methylpyrrolidin-3-yl)-1-phenyl-propyl] propanoate Openeye Name: fumaric acid; [1-(1-methylpyrrolidin-3-yl)-1-phenyl-propyl] propanoate CAS Name: (E)-2-butenedioic acid; propanoic acid [1-(1-methyl-3-pyrrolidinyl)-1-phenylpropyl] ester IUPAC Name: (E)-but-2-enedioic acid; [1-(1-methylpyrrolidin-3-yl)-1-phenylpropyl] propanoate Traditional Name: fumaric acid; propionic acid [1-(1-methylpyrrolidin-3-yl)-1-phenyl-propyl] ester Formula: C21H29NO6 MolecularWeight: 391.45806

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Descriptors Computed from Structure

Canonical SMILES:

CCC(=O)OC(CC)(C1CCN(C1)C)C2=CC=CC=C2.C(=CC(=O)O)C(=O)O

Isomeric SMILES

CCC(=O)OC(CC)(C1CCN(C1)C)C2=CC=CC=C2.C(=C/C(=O)O)\C(=O)O

InChI

InChI=1S/C17H25NO2.C4H4O4/c1-4-16(19)20-17(5-2,14-9-7-6-8-10-14)15-11-12-18(3)13-15;5-3(6)1-2-4(7)8/h6-10,15H,4-5,11-13H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1+