[(2S)-1-[1-(furan-2-ylmethyl)-2,5-dimethyl-pyrrol-3-yl]-1-oxidanylidene-propan-2-yl] 4-azanyl-3-nitro-benzoate

Systemtic Name: [(2S)-1-[1-(furan-2-ylmethyl)-2,5-dimethyl-pyrrol-3-yl]-1-oxidanylidene-propan-2-yl] 4-azanyl-3-nitro-benzoate Openeye Name: [(1S)-2-[1-(2-furylmethyl)-2,5-dimethyl-pyrrol-3-yl]-1-methyl-2-oxo-ethyl] 4-amino-3-nitro-benzoate CAS Name: 4-amino-3-nitrobenzoic acid [(2S)-1-[1-(2-furanylmethyl)-2,5-dimethyl-3-pyrrolyl]-1-oxopropan-2-yl] ester IUPAC Name: [(2S)-1-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-1-oxopropan-2-yl] 4-amino-3-nitrobenzoate Traditional Name: 4-amino-3-nitro-benzoic acid [(1S)-2-[1-(2-furfuryl)-2,5-dimethyl-pyrrol-3-yl]-2-keto-1-methyl-ethyl] ester Formula: C21H21N3O6 MolecularWeight: 411.40794

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=C(N1CC2=CC=CO2)C)C(=O)C(C)OC(=O)C3=CC(=C(C=C3)N)[N+](=O)[O-]

Isomeric SMILES

CC1=CC(=C(N1CC2=CC=CO2)C)C(=O)[C@H](C)OC(=O)C3=CC(=C(C=C3)N)[N+](=O)[O-]

InChI

InChI=1S/C21H21N3O6/c1-12-9-17(13(2)23(12)11-16-5-4-8-29-16)20(25)14(3)30-21(26)15-6-7-18(22)19(10-15)24(27)28/h4-10,14H,11,22H2,1-3H3/t14-/m0/s1