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

Systemtic Name: (4-nitrophenyl)methyl (2S,4S)-2-[2-(2-hydroxyethyl)piperidin-1-yl]-1-methanoyl-4-sulfanyl-pyrrolidin-1-ium-1-carboxylate Openeye Name: (4-nitrophenyl)methyl (2S,4S)-1-formyl-2-[2-(2-hydroxyethyl)-1-piperidyl]-4-sulfanyl-pyrrolidin-1-ium-1-carboxylate CAS Name: (2S,4S)-1-formyl-2-[2-(2-hydroxyethyl)-1-piperidinyl]-4-mercapto-1-pyrrolidin-1-iumcarboxylic acid (4-nitrophenyl)methyl ester IUPAC Name: (4-nitrophenyl)methyl (2S,4S)-1-formyl-2-[2-(2-hydroxyethyl)piperidin-1-yl]-4-sulfanylpyrrolidin-1-ium-1-carboxylate Traditional Name: (2S,4S)-1-formyl-2-[2-(2-hydroxyethyl)piperidino]-4-mercapto-pyrrolidin-1-ium-1-carboxylic acid (4-nitrobenzyl) ester Formula: C20H28N3O6S+ MolecularWeight: 438.51782

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C20H27N3O6S/c24-10-8-16-3-1-2-9-21(16)19-11-18(30)12-23(19,14-25)20(26)29-13-15-4-6-17(7-5-15)22(27)28/h4-7,14,16,18-19,24H,1-3,8-13H2/p+1/t16?,18-,19-,23?/m0/s1