methyl (2S,4R)-4-[(2-pyrazol-1-ylphenyl)carbonylamino]-1-(thiophen-3-ylmethyl)pyrrolidin-1-ium-2-carboxylate

Systemtic Name: methyl (2S,4R)-4-[(2-pyrazol-1-ylphenyl)carbonylamino]-1-(thiophen-3-ylmethyl)pyrrolidin-1-ium-2-carboxylate Openeye Name: methyl (2S,4R)-4-[(2-pyrazol-1-ylbenzoyl)amino]-1-(3-thienylmethyl)pyrrolidin-1-ium-2-carboxylate CAS Name: (2S,4R)-4-[[oxo-[2-(1-pyrazolyl)phenyl]methyl]amino]-1-(3-thiophenylmethyl)-2-pyrrolidin-1-iumcarboxylic acid methyl ester IUPAC Name: methyl (2S,4R)-4-[(2-pyrazol-1-ylbenzoyl)amino]-1-(thiophen-3-ylmethyl)pyrrolidin-1-ium-2-carboxylate Traditional Name: (2S,4R)-4-[(2-pyrazol-1-ylbenzoyl)amino]-1-(3-thenyl)pyrrolidin-1-ium-2-carboxylic acid methyl ester Formula: C21H23N4O3S+ MolecularWeight: 411.49732

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1CC(C[NH+]1CC2=CSC=C2)NC(=O)C3=CC=CC=C3N4C=CC=N4

Isomeric SMILES

COC(=O)[C@@H]1C[C@H](C[NH+]1CC2=CSC=C2)NC(=O)C3=CC=CC=C3N4C=CC=N4

InChI

InChI=1S/C21H22N4O3S/c1-28-21(27)19-11-16(13-24(19)12-15-7-10-29-14-15)23-20(26)17-5-2-3-6-18(17)25-9-4-8-22-25/h2-10,14,16,19H,11-13H2,1H3,(H,23,26)/p+1/t16-,19+/m1/s1