4-(1,3-benzodioxol-5-yl)-1-[(dibutylamino)sulfanylmethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylate

Systemtic Name: 4-(1,3-benzodioxol-5-yl)-1-[(dibutylamino)sulfanylmethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylate Openeye Name: 4-(1,3-benzodioxol-5-yl)-1-[(dibutylamino)sulfanylmethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylate CAS Name: 4-(1,3-benzodioxol-5-yl)-1-[[(dibutylamino)thio]methyl]-2-(4-methoxyphenyl)-3-pyrrolidinecarboxylate IUPAC Name: 4-(1,3-benzodioxol-5-yl)-1-[(dibutylamino)sulfanylmethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylate Traditional Name: 4-(1,3-benzodioxol-5-yl)-1-[[(dibutylamino)thio]methyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylate Formula: C28H37N2O5S- MolecularWeight: 513.66878

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Descriptors Computed from Structure

Canonical SMILES:

CCCCN(CCCC)SCN1CC(C(C1C2=CC=C(C=C2)OC)C(=O)[O-])C3=CC4=C(C=C3)OCO4

Isomeric SMILES

CCCCN(CCCC)SCN1CC(C(C1C2=CC=C(C=C2)OC)C(=O)[O-])C3=CC4=C(C=C3)OCO4

InChI

InChI=1S/C28H38N2O5S/c1-4-6-14-30(15-7-5-2)36-18-29-17-23(21-10-13-24-25(16-21)35-19-34-24)26(28(31)32)27(29)20-8-11-22(33-3)12-9-20/h8-13,16,23,26-27H,4-7,14-15,17-19H2,1-3H3,(H,31,32)/p-1