[2-[[(2S)-heptan-2-yl]amino]-2-oxidanylidene-ethyl] 3-methyl-4-nitro-benzoate

Systemtic Name: [2-[[(2S)-heptan-2-yl]amino]-2-oxidanylidene-ethyl] 3-methyl-4-nitro-benzoate Openeye Name: [2-[[(1S)-1-methylhexyl]amino]-2-oxo-ethyl] 3-methyl-4-nitro-benzoate CAS Name: 3-methyl-4-nitrobenzoic acid [2-[[(2S)-heptan-2-yl]amino]-2-oxoethyl] ester IUPAC Name: [2-[[(2S)-heptan-2-yl]amino]-2-oxoethyl] 3-methyl-4-nitrobenzoate Traditional Name: 3-methyl-4-nitro-benzoic acid [2-keto-2-[[(1S)-1-methylhexyl]amino]ethyl] ester Formula: C17H24N2O5 MolecularWeight: 336.38286

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCC(C)NC(=O)COC(=O)C1=CC(=C(C=C1)[N+](=O)[O-])C

Isomeric SMILES

CCCCC[C@H](C)NC(=O)COC(=O)C1=CC(=C(C=C1)[N+](=O)[O-])C

InChI

InChI=1S/C17H24N2O5/c1-4-5-6-7-13(3)18-16(20)11-24-17(21)14-8-9-15(19(22)23)12(2)10-14/h8-10,13H,4-7,11H2,1-3H3,(H,18,20)/t13-/m0/s1