2-[cyano-[(phenylmethyl)amino]methyl]-4-(4-methylphenyl)sulfonyloxy-pyrrolidine-1-carboxylic acid

Systemtic Name: 2-[cyano-[(phenylmethyl)amino]methyl]-4-(4-methylphenyl)sulfonyloxy-pyrrolidine-1-carboxylic acid Openeye Name: 2-[(benzylamino)-cyano-methyl]-4-(p-tolylsulfonyloxy)pyrrolidine-1-carboxylic acid CAS Name: 2-[cyano-[(phenylmethyl)amino]methyl]-4-(4-methylphenyl)sulfonyloxy-1-pyrrolidinecarboxylic acid IUPAC Name: 2-[(benzylamino)-cyanomethyl]-4-(4-methylphenyl)sulfonyloxypyrrolidine-1-carboxylic acid Traditional Name: 2-[(benzylamino)-cyano-methyl]-4-tosyloxy-pyrrolidine-1-carboxylic acid Formula: C21H23N3O5S MolecularWeight: 429.48942

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)OC2CC(N(C2)C(=O)O)C(C#N)NCC3=CC=CC=C3

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)OC2CC(N(C2)C(=O)O)C(C#N)NCC3=CC=CC=C3

InChI

InChI=1S/C21H23N3O5S/c1-15-7-9-18(10-8-15)30(27,28)29-17-11-20(24(14-17)21(25)26)19(12-22)23-13-16-5-3-2-4-6-16/h2-10,17,19-20,23H,11,13-14H2,1H3,(H,25,26)