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

Systemtic Name: [2-[[(2S)-heptan-2-yl]amino]-2-oxidanylidene-ethyl] 4-morpholin-4-yl-3-nitro-benzoate Openeye Name: [2-[[(1S)-1-methylhexyl]amino]-2-oxo-ethyl] 4-morpholino-3-nitro-benzoate CAS Name: 4-(4-morpholinyl)-3-nitrobenzoic acid [2-[[(2S)-heptan-2-yl]amino]-2-oxoethyl] ester IUPAC Name: [2-[[(2S)-heptan-2-yl]amino]-2-oxoethyl] 4-morpholin-4-yl-3-nitrobenzoate Traditional Name: 4-morpholino-3-nitro-benzoic acid [2-keto-2-[[(1S)-1-methylhexyl]amino]ethyl] ester Formula: C20H29N3O6 MolecularWeight: 407.46076

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCC(C)NC(=O)COC(=O)C1=CC(=C(C=C1)N2CCOCC2)[N+](=O)[O-]

Isomeric SMILES

CCCCC[C@H](C)NC(=O)COC(=O)C1=CC(=C(C=C1)N2CCOCC2)[N+](=O)[O-]

InChI

InChI=1S/C20H29N3O6/c1-3-4-5-6-15(2)21-19(24)14-29-20(25)16-7-8-17(18(13-16)23(26)27)22-9-11-28-12-10-22/h7-8,13,15H,3-6,9-12,14H2,1-2H3,(H,21,24)/t15-/m0/s1