[(2S)-1-[(3-methylphenyl)amino]-1-oxidanylidene-propan-2-yl] 3-nitro-4-pyrrolidin-1-yl-benzoate

Systemtic Name: [(2S)-1-[(3-methylphenyl)amino]-1-oxidanylidene-propan-2-yl] 3-nitro-4-pyrrolidin-1-yl-benzoate Openeye Name: [(1S)-1-methyl-2-(3-methylanilino)-2-oxo-ethyl] 3-nitro-4-pyrrolidin-1-yl-benzoate CAS Name: 3-nitro-4-(1-pyrrolidinyl)benzoic acid [(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] ester IUPAC Name: [(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] 3-nitro-4-pyrrolidin-1-ylbenzoate Traditional Name: 3-nitro-4-pyrrolidino-benzoic acid [(1S)-2-keto-1-methyl-2-(m-toluidino)ethyl] ester Formula: C21H23N3O5 MolecularWeight: 397.42442

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=CC=C1)NC(=O)C(C)OC(=O)C2=CC(=C(C=C2)N3CCCC3)[N+](=O)[O-]

Isomeric SMILES

CC1=CC(=CC=C1)NC(=O)[C@H](C)OC(=O)C2=CC(=C(C=C2)N3CCCC3)[N+](=O)[O-]

InChI

InChI=1S/C21H23N3O5/c1-14-6-5-7-17(12-14)22-20(25)15(2)29-21(26)16-8-9-18(19(13-16)24(27)28)23-10-3-4-11-23/h5-9,12-13,15H,3-4,10-11H2,1-2H3,(H,22,25)/t15-/m0/s1