(4-nitrophenyl)methyl 1-(2-methylazetidin-3-yl)-3-sulfanyl-pyrrolidin-1-ium-1-carboxylate

Systemtic Name: (4-nitrophenyl)methyl 1-(2-methylazetidin-3-yl)-3-sulfanyl-pyrrolidin-1-ium-1-carboxylate Openeye Name: (4-nitrophenyl)methyl 1-(2-methylazetidin-3-yl)-3-sulfanyl-pyrrolidin-1-ium-1-carboxylate CAS Name: 3-mercapto-1-(2-methyl-3-azetidinyl)-1-pyrrolidin-1-iumcarboxylic acid (4-nitrophenyl)methyl ester IUPAC Name: (4-nitrophenyl)methyl 1-(2-methylazetidin-3-yl)-3-sulfanylpyrrolidin-1-ium-1-carboxylate Traditional Name: 3-mercapto-1-(2-methylazetidin-3-yl)pyrrolidin-1-ium-1-carboxylic acid (4-nitrobenzyl) ester Formula: C16H22N3O4S+ MolecularWeight: 352.42858

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Descriptors Computed from Structure

Canonical SMILES:

CC1C(CN1)[N+]2(CCC(C2)S)C(=O)OCC3=CC=C(C=C3)[N+](=O)[O-]

Isomeric SMILES

CC1C(CN1)[N+]2(CCC(C2)S)C(=O)OCC3=CC=C(C=C3)[N+](=O)[O-]

InChI

InChI=1S/C16H21N3O4S/c1-11-15(8-17-11)19(7-6-14(24)9-19)16(20)23-10-12-2-4-13(5-3-12)18(21)22/h2-5,11,14-15,17H,6-10H2,1H3/p+1