(E)-but-2-enedioic acid; ethyl 3-[4-(6-fluoranyl-1,2-benzoxazol-3-yl)piperidin-1-yl]propanoate

Systemtic Name: (E)-but-2-enedioic acid; ethyl 3-[4-(6-fluoranyl-1,2-benzoxazol-3-yl)piperidin-1-yl]propanoate Openeye Name: ethyl 3-[4-(6-fluoro-1,2-benzoxazol-3-yl)-1-piperidyl]propanoate; fumaric acid CAS Name: (E)-2-butenedioic acid; 3-[4-(6-fluoro-1,2-benzoxazol-3-yl)-1-piperidinyl]propanoic acid ethyl ester IUPAC Name: (E)-but-2-enedioic acid; ethyl 3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propanoate Traditional Name: 3-[4-(6-fluoroindoxazen-3-yl)piperidino]propionic acid ethyl ester; fumaric acid Formula: C21H25FN2O7 MolecularWeight: 436.430803

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)CCN1CCC(CC1)C2=NOC3=C2C=CC(=C3)F.C(=CC(=O)O)C(=O)O

Isomeric SMILES

CCOC(=O)CCN1CCC(CC1)C2=NOC3=C2C=CC(=C3)F.C(=C/C(=O)O)\C(=O)O

InChI

InChI=1S/C17H21FN2O3.C4H4O4/c1-2-22-16(21)7-10-20-8-5-12(6-9-20)17-14-4-3-13(18)11-15(14)23-19-17;5-3(6)1-2-4(7)8/h3-4,11-12H,2,5-10H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+