[(2S)-1-(4-tert-butylphenyl)-1-oxidanylidene-propan-2-yl] 2-methyl-3-nitro-benzoate

Systemtic Name: [(2S)-1-(4-tert-butylphenyl)-1-oxidanylidene-propan-2-yl] 2-methyl-3-nitro-benzoate Openeye Name: [(1S)-2-(4-tert-butylphenyl)-1-methyl-2-oxo-ethyl] 2-methyl-3-nitro-benzoate CAS Name: 2-methyl-3-nitrobenzoic acid [(2S)-1-(4-tert-butylphenyl)-1-oxopropan-2-yl] ester IUPAC Name: [(2S)-1-(4-tert-butylphenyl)-1-oxopropan-2-yl] 2-methyl-3-nitrobenzoate Traditional Name: 2-methyl-3-nitro-benzoic acid [(1S)-2-(4-tert-butylphenyl)-2-keto-1-methyl-ethyl] ester Formula: C21H23NO5 MolecularWeight: 369.41102

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C21H23NO5/c1-13-17(7-6-8-18(13)22(25)26)20(24)27-14(2)19(23)15-9-11-16(12-10-15)21(3,4)5/h6-12,14H,1-5H3/t14-/m0/s1