methyl 2-[3-[2-(1,3-benzodioxol-5-ylmethyl)-5-oxidanylidene-pyrrolidin-2-yl]propanoylamino]-4-methylsulfanyl-butanoate

Systemtic Name: methyl 2-[3-[2-(1,3-benzodioxol-5-ylmethyl)-5-oxidanylidene-pyrrolidin-2-yl]propanoylamino]-4-methylsulfanyl-butanoate Openeye Name: methyl 2-[3-[2-(1,3-benzodioxol-5-ylmethyl)-5-oxo-pyrrolidin-2-yl]propanoylamino]-4-methylsulfanyl-butanoate CAS Name: 2-[[3-[2-(1,3-benzodioxol-5-ylmethyl)-5-oxo-2-pyrrolidinyl]-1-oxopropyl]amino]-4-(methylthio)butanoic acid methyl ester IUPAC Name: methyl 2-[3-[2-(1,3-benzodioxol-5-ylmethyl)-5-oxopyrrolidin-2-yl]propanoylamino]-4-methylsulfanylbutanoate Traditional Name: 2-[3-(5-keto-2-piperonyl-pyrrolidin-2-yl)propanoylamino]-4-(methylthio)butyric acid methyl ester Formula: C21H28N2O6S MolecularWeight: 436.52182

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C(CCSC)NC(=O)CCC1(CCC(=O)N1)CC2=CC3=C(C=C2)OCO3

Isomeric SMILES

COC(=O)C(CCSC)NC(=O)CCC1(CCC(=O)N1)CC2=CC3=C(C=C2)OCO3

InChI

InChI=1S/C21H28N2O6S/c1-27-20(26)15(7-10-30-2)22-18(24)5-8-21(9-6-19(25)23-21)12-14-3-4-16-17(11-14)29-13-28-16/h3-4,11,15H,5-10,12-13H2,1-2H3,(H,22,24)(H,23,25)