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

Systemtic Name: [2-[[(2S)-2-ethylhexyl]amino]-2-oxidanylidene-ethyl] 4-morpholin-4-yl-3-nitro-benzoate Openeye Name: [2-[[(2S)-2-ethylhexyl]amino]-2-oxo-ethyl] 4-morpholino-3-nitro-benzoate CAS Name: 4-(4-morpholinyl)-3-nitrobenzoic acid [2-[[(2S)-2-ethylhexyl]amino]-2-oxoethyl] ester IUPAC Name: [2-[[(2S)-2-ethylhexyl]amino]-2-oxoethyl] 4-morpholin-4-yl-3-nitrobenzoate Traditional Name: 4-morpholino-3-nitro-benzoic acid [2-[[(2S)-2-ethylhexyl]amino]-2-keto-ethyl] ester Formula: C21H31N3O6 MolecularWeight: 421.48734

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Descriptors Computed from Structure

Canonical SMILES:

CCCCC(CC)CNC(=O)COC(=O)C1=CC(=C(C=C1)N2CCOCC2)[N+](=O)[O-]

Isomeric SMILES

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

InChI

InChI=1S/C21H31N3O6/c1-3-5-6-16(4-2)14-22-20(25)15-30-21(26)17-7-8-18(19(13-17)24(27)28)23-9-11-29-12-10-23/h7-8,13,16H,3-6,9-12,14-15H2,1-2H3,(H,22,25)/t16-/m0/s1