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

Systemtic Name: [2-[[(2S)-octan-2-yl]amino]-2-oxidanylidene-ethyl] 4-morpholin-4-yl-3-nitro-benzoate Openeye Name: [2-[[(1S)-1-methylheptyl]amino]-2-oxo-ethyl] 4-morpholino-3-nitro-benzoate CAS Name: 4-(4-morpholinyl)-3-nitrobenzoic acid [2-[[(2S)-octan-2-yl]amino]-2-oxoethyl] ester IUPAC Name: [2-[[(2S)-octan-2-yl]amino]-2-oxoethyl] 4-morpholin-4-yl-3-nitrobenzoate Traditional Name: 4-morpholino-3-nitro-benzoic acid [2-keto-2-[[(1S)-1-methylheptyl]amino]ethyl] ester Formula: C21H31N3O6 MolecularWeight: 421.48734

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C21H31N3O6/c1-3-4-5-6-7-16(2)22-20(25)15-30-21(26)17-8-9-18(19(14-17)24(27)28)23-10-12-29-13-11-23/h8-9,14,16H,3-7,10-13,15H2,1-2H3,(H,22,25)/t16-/m0/s1