(4-nitrophenyl)methyl (2S,4S)-2-[2-(hydroxymethyl)pyrrolidin-1-yl]-1-methanoyl-4-sulfanyl-pyrrolidin-1-ium-1-carboxylate

Systemtic Name: (4-nitrophenyl)methyl (2S,4S)-2-[2-(hydroxymethyl)pyrrolidin-1-yl]-1-methanoyl-4-sulfanyl-pyrrolidin-1-ium-1-carboxylate Openeye Name: (4-nitrophenyl)methyl (2S,4S)-1-formyl-2-[2-(hydroxymethyl)pyrrolidin-1-yl]-4-sulfanyl-pyrrolidin-1-ium-1-carboxylate CAS Name: (2S,4S)-1-formyl-2-[2-(hydroxymethyl)-1-pyrrolidinyl]-4-mercapto-1-pyrrolidin-1-iumcarboxylic acid (4-nitrophenyl)methyl ester IUPAC Name: (4-nitrophenyl)methyl (2S,4S)-1-formyl-2-[2-(hydroxymethyl)pyrrolidin-1-yl]-4-sulfanylpyrrolidin-1-ium-1-carboxylate Traditional Name: (2S,4S)-1-formyl-4-mercapto-2-(2-methylolpyrrolidino)pyrrolidin-1-ium-1-carboxylic acid (4-nitrobenzyl) ester Formula: C18H24N3O6S+ MolecularWeight: 410.46466

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Descriptors Computed from Structure

Canonical SMILES:

C1CC(N(C1)C2CC(C[N+]2(C=O)C(=O)OCC3=CC=C(C=C3)[N+](=O)[O-])S)CO

Isomeric SMILES

C1CC(N(C1)[C@@H]2C[C@@H](C[N+]2(C=O)C(=O)OCC3=CC=C(C=C3)[N+](=O)[O-])S)CO

InChI

InChI=1S/C18H23N3O6S/c22-10-15-2-1-7-19(15)17-8-16(28)9-21(17,12-23)18(24)27-11-13-3-5-14(6-4-13)20(25)26/h3-6,12,15-17,22H,1-2,7-11H2/p+1/t15?,16-,17-,21?/m0/s1