methyl 4-[[(2S,4R)-2-(dimethylcarbamoyl)-4-pyridin-2-ylsulfanyl-pyrrolidin-1-yl]methyl]benzoate

Systemtic Name: methyl 4-[[(2S,4R)-2-(dimethylcarbamoyl)-4-pyridin-2-ylsulfanyl-pyrrolidin-1-yl]methyl]benzoate Openeye Name: methyl 4-[[(2S,4R)-2-(dimethylcarbamoyl)-4-(2-pyridylsulfanyl)pyrrolidin-1-yl]methyl]benzoate CAS Name: 4-[[(2S,4R)-2-[dimethylamino(oxo)methyl]-4-(2-pyridinylthio)-1-pyrrolidinyl]methyl]benzoic acid methyl ester IUPAC Name: methyl 4-[[(2S,4R)-2-(dimethylcarbamoyl)-4-pyridin-2-ylsulfanylpyrrolidin-1-yl]methyl]benzoate Traditional Name: 4-[[(2S,4R)-2-(dimethylcarbamoyl)-4-(2-pyridylthio)pyrrolidino]methyl]benzoic acid methyl ester Formula: C21H25N3O3S MolecularWeight: 399.5065

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Descriptors Computed from Structure

Canonical SMILES:

CN(C)C(=O)C1CC(CN1CC2=CC=C(C=C2)C(=O)OC)SC3=CC=CC=N3

Isomeric SMILES

CN(C)C(=O)[C@@H]1C[C@H](CN1CC2=CC=C(C=C2)C(=O)OC)SC3=CC=CC=N3

InChI

InChI=1S/C21H25N3O3S/c1-23(2)20(25)18-12-17(28-19-6-4-5-11-22-19)14-24(18)13-15-7-9-16(10-8-15)21(26)27-3/h4-11,17-18H,12-14H2,1-3H3/t17-,18+/m1/s1