methyl (2S,4S,5R)-1,2-dimethyl-5-(2-methylphenyl)-4-(2-pyrazol-1-ylethylcarbamoyl)pyrrolidin-1-ium-2-carboxylate

Systemtic Name: methyl (2S,4S,5R)-1,2-dimethyl-5-(2-methylphenyl)-4-(2-pyrazol-1-ylethylcarbamoyl)pyrrolidin-1-ium-2-carboxylate Openeye Name: methyl (2S,4S,5R)-1,2-dimethyl-5-(o-tolyl)-4-(2-pyrazol-1-ylethylcarbamoyl)pyrrolidin-1-ium-2-carboxylate CAS Name: (2S,4S,5R)-1,2-dimethyl-5-(2-methylphenyl)-4-[oxo-[2-(1-pyrazolyl)ethylamino]methyl]-2-pyrrolidin-1-iumcarboxylic acid methyl ester IUPAC Name: methyl (2S,4S,5R)-1,2-dimethyl-5-(2-methylphenyl)-4-(2-pyrazol-1-ylethylcarbamoyl)pyrrolidin-1-ium-2-carboxylate Traditional Name: (2S,4S,5R)-1,2-dimethyl-5-(o-tolyl)-4-(2-pyrazol-1-ylethylcarbamoyl)pyrrolidin-1-ium-2-carboxylic acid methyl ester Formula: C21H29N4O3+ MolecularWeight: 385.47996

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=CC=C1C2C(CC([NH+]2C)(C)C(=O)OC)C(=O)NCCN3C=CC=N3

Isomeric SMILES

CC1=CC=CC=C1[C@H]2[C@H](C[C@@]([NH+]2C)(C)C(=O)OC)C(=O)NCCN3C=CC=N3

InChI

InChI=1S/C21H28N4O3/c1-15-8-5-6-9-16(15)18-17(14-21(2,24(18)3)20(27)28-4)19(26)22-11-13-25-12-7-10-23-25/h5-10,12,17-18H,11,13-14H2,1-4H3,(H,22,26)/p+1/t17-,18-,21-/m0/s1