[2-[[(2S)-heptan-2-yl]amino]-2-oxidanylidene-ethyl] 3-nitro-4-pyrrolidin-1-yl-benzoate

Systemtic Name: [2-[[(2S)-heptan-2-yl]amino]-2-oxidanylidene-ethyl] 3-nitro-4-pyrrolidin-1-yl-benzoate Openeye Name: [2-[[(1S)-1-methylhexyl]amino]-2-oxo-ethyl] 3-nitro-4-pyrrolidin-1-yl-benzoate CAS Name: 3-nitro-4-(1-pyrrolidinyl)benzoic acid [2-[[(2S)-heptan-2-yl]amino]-2-oxoethyl] ester IUPAC Name: [2-[[(2S)-heptan-2-yl]amino]-2-oxoethyl] 3-nitro-4-pyrrolidin-1-ylbenzoate Traditional Name: 3-nitro-4-pyrrolidino-benzoic acid [2-keto-2-[[(1S)-1-methylhexyl]amino]ethyl] ester Formula: C20H29N3O5 MolecularWeight: 391.46136

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCC(C)NC(=O)COC(=O)C1=CC(=C(C=C1)N2CCCC2)[N+](=O)[O-]

Isomeric SMILES

CCCCC[C@H](C)NC(=O)COC(=O)C1=CC(=C(C=C1)N2CCCC2)[N+](=O)[O-]

InChI

InChI=1S/C20H29N3O5/c1-3-4-5-8-15(2)21-19(24)14-28-20(25)16-9-10-17(18(13-16)23(26)27)22-11-6-7-12-22/h9-10,13,15H,3-8,11-12,14H2,1-2H3,(H,21,24)/t15-/m0/s1