(E)-but-2-enedioic acid; (1-methylpiperidin-4-yl) 3-methyl-2-phenyl-pentanoate

Systemtic Name: (E)-but-2-enedioic acid; (1-methylpiperidin-4-yl) 3-methyl-2-phenyl-pentanoate Openeye Name: fumaric acid; (1-methyl-4-piperidyl) 3-methyl-2-phenyl-pentanoate CAS Name: (E)-2-butenedioic acid; 3-methyl-2-phenylpentanoic acid (1-methyl-4-piperidinyl) ester IUPAC Name: (E)-but-2-enedioic acid; (1-methylpiperidin-4-yl) 3-methyl-2-phenylpentanoate Traditional Name: fumaric acid; 3-methyl-2-phenyl-valeric acid (1-methyl-4-piperidyl) ester Formula: C22H31NO6 MolecularWeight: 405.48464

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Descriptors Computed from Structure

Canonical SMILES:

CCC(C)C(C1=CC=CC=C1)C(=O)OC2CCN(CC2)C.C(=CC(=O)O)C(=O)O

Isomeric SMILES

CCC(C)C(C1=CC=CC=C1)C(=O)OC2CCN(CC2)C.C(=C/C(=O)O)\C(=O)O

InChI

InChI=1S/C18H27NO2.C4H4O4/c1-4-14(2)17(15-8-6-5-7-9-15)18(20)21-16-10-12-19(3)13-11-16;5-3(6)1-2-4(7)8/h5-9,14,16-17H,4,10-13H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1+