methyl (2S,4S,5S)-4-(hydroxymethyl)-1,2-dimethyl-5-thiophen-2-yl-pyrrolidin-1-ium-2-carboxylate

Systemtic Name: methyl (2S,4S,5S)-4-(hydroxymethyl)-1,2-dimethyl-5-thiophen-2-yl-pyrrolidin-1-ium-2-carboxylate Openeye Name: methyl (2S,4S,5S)-4-(hydroxymethyl)-1,2-dimethyl-5-(2-thienyl)pyrrolidin-1-ium-2-carboxylate CAS Name: (2S,4S,5S)-4-(hydroxymethyl)-1,2-dimethyl-5-thiophen-2-yl-2-pyrrolidin-1-iumcarboxylic acid methyl ester IUPAC Name: methyl (2S,4S,5S)-4-(hydroxymethyl)-1,2-dimethyl-5-thiophen-2-ylpyrrolidin-1-ium-2-carboxylate Traditional Name: (2S,4S,5S)-1,2-dimethyl-4-methylol-5-(2-thienyl)pyrrolidin-1-ium-2-carboxylic acid methyl ester Formula: C13H20NO3S+ MolecularWeight: 270.3678

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Descriptors Computed from Structure

Canonical SMILES:

CC1(CC(C([NH+]1C)C2=CC=CS2)CO)C(=O)OC

Isomeric SMILES

C[C@]1(C[C@@H]([C@H]([NH+]1C)C2=CC=CS2)CO)C(=O)OC

InChI

InChI=1S/C13H19NO3S/c1-13(12(16)17-3)7-9(8-15)11(14(13)2)10-5-4-6-18-10/h4-6,9,11,15H,7-8H2,1-3H3/p+1/t9-,11+,13+/m1/s1