ethanedioic acid; (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 2-phenylsulfanylbutanoate

Systemtic Name: ethanedioic acid; (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 2-phenylsulfanylbutanoate Openeye Name: (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 2-phenylsulfanylbutanoate; oxalic acid CAS Name: oxalic acid; 2-(phenylthio)butanoic acid (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) ester IUPAC Name: (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 2-phenylsulfanylbutanoate; oxalic acid Traditional Name: oxalic acid; 2-(phenylthio)butyric acid (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) ester Formula: C20H27NO6S MolecularWeight: 409.49648

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Descriptors Computed from Structure

Canonical SMILES:

CCC(C(=O)OC1CC2CCC(C1)N2C)SC3=CC=CC=C3.C(=O)(C(=O)O)O

Isomeric SMILES

CCC(C(=O)OC1CC2CCC(C1)N2C)SC3=CC=CC=C3.C(=O)(C(=O)O)O

InChI

InChI=1S/C18H25NO2S.C2H2O4/c1-3-17(22-16-7-5-4-6-8-16)18(20)21-15-11-13-9-10-14(12-15)19(13)2;3-1(4)2(5)6/h4-8,13-15,17H,3,9-12H2,1-2H3;(H,3,4)(H,5,6)