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

Systemtic Name: (4-nitrophenyl)methyl (2S,4S)-2-[2-(hydroxymethyl)piperidin-1-yl]-1-methanoyl-4-sulfanyl-pyrrolidin-1-ium-1-carboxylate Openeye Name: (4-nitrophenyl)methyl (2S,4S)-1-formyl-2-[2-(hydroxymethyl)-1-piperidyl]-4-sulfanyl-pyrrolidin-1-ium-1-carboxylate CAS Name: (2S,4S)-1-formyl-2-[2-(hydroxymethyl)-1-piperidinyl]-4-mercapto-1-pyrrolidin-1-iumcarboxylic acid (4-nitrophenyl)methyl ester IUPAC Name: (4-nitrophenyl)methyl (2S,4S)-1-formyl-2-[2-(hydroxymethyl)piperidin-1-yl]-4-sulfanylpyrrolidin-1-ium-1-carboxylate Traditional Name: (2S,4S)-1-formyl-4-mercapto-2-(2-methylolpiperidino)pyrrolidin-1-ium-1-carboxylic acid (4-nitrobenzyl) ester Formula: C19H26N3O6S+ MolecularWeight: 424.49124

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Descriptors Computed from Structure

Canonical SMILES:

C1CCN(C(C1)CO)C2CC(C[N+]2(C=O)C(=O)OCC3=CC=C(C=C3)[N+](=O)[O-])S

Isomeric SMILES

C1CCN(C(C1)CO)[C@@H]2C[C@@H](C[N+]2(C=O)C(=O)OCC3=CC=C(C=C3)[N+](=O)[O-])S

InChI

InChI=1S/C19H25N3O6S/c23-11-16-3-1-2-8-20(16)18-9-17(29)10-22(18,13-24)19(25)28-12-14-4-6-15(7-5-14)21(26)27/h4-7,13,16-18,23H,1-3,8-12H2/p+1/t16?,17-,18-,22?/m0/s1