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

Systemtic Name: (4-nitrophenyl)methyl (2S,4S)-2-(azepan-1-yl)-1-methanoyl-4-sulfanyl-pyrrolidin-1-ium-1-carboxylate Openeye Name: (4-nitrophenyl)methyl (2S,4S)-2-(azepan-1-yl)-1-formyl-4-sulfanyl-pyrrolidin-1-ium-1-carboxylate CAS Name: (2S,4S)-2-(1-azepanyl)-1-formyl-4-mercapto-1-pyrrolidin-1-iumcarboxylic acid (4-nitrophenyl)methyl ester IUPAC Name: (4-nitrophenyl)methyl (2S,4S)-2-(azepan-1-yl)-1-formyl-4-sulfanylpyrrolidin-1-ium-1-carboxylate Traditional Name: (2S,4S)-2-(azepan-1-yl)-1-formyl-4-mercapto-pyrrolidin-1-ium-1-carboxylic acid (4-nitrobenzyl) ester Formula: C19H26N3O5S+ MolecularWeight: 408.49184

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Descriptors Computed from Structure

Canonical SMILES:

C1CCCN(CC1)C2CC(C[N+]2(C=O)C(=O)OCC3=CC=C(C=C3)[N+](=O)[O-])S

Isomeric SMILES

C1CCCN(CC1)[C@@H]2C[C@@H](C[N+]2(C=O)C(=O)OCC3=CC=C(C=C3)[N+](=O)[O-])S

InChI

InChI=1S/C19H25N3O5S/c23-14-22(12-17(28)11-18(22)20-9-3-1-2-4-10-20)19(24)27-13-15-5-7-16(8-6-15)21(25)26/h5-8,14,17-18H,1-4,9-13H2/p+1/t17-,18-,22?/m0/s1