[(2S)-1-(ethylamino)-1-oxidanylidene-propan-2-yl] 3-nitro-4-pyrrolidin-1-yl-benzoate

Systemtic Name: [(2S)-1-(ethylamino)-1-oxidanylidene-propan-2-yl] 3-nitro-4-pyrrolidin-1-yl-benzoate Openeye Name: [(1S)-2-(ethylamino)-1-methyl-2-oxo-ethyl] 3-nitro-4-pyrrolidin-1-yl-benzoate CAS Name: 3-nitro-4-(1-pyrrolidinyl)benzoic acid [(2S)-1-(ethylamino)-1-oxopropan-2-yl] ester IUPAC Name: [(2S)-1-(ethylamino)-1-oxopropan-2-yl] 3-nitro-4-pyrrolidin-1-ylbenzoate Traditional Name: 3-nitro-4-pyrrolidino-benzoic acid [(1S)-2-(ethylamino)-2-keto-1-methyl-ethyl] ester Formula: C16H21N3O5 MolecularWeight: 335.35504

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Descriptors Computed from Structure

Canonical SMILES:

CCNC(=O)C(C)OC(=O)C1=CC(=C(C=C1)N2CCCC2)[N+](=O)[O-]

Isomeric SMILES

CCNC(=O)[C@H](C)OC(=O)C1=CC(=C(C=C1)N2CCCC2)[N+](=O)[O-]

InChI

InChI=1S/C16H21N3O5/c1-3-17-15(20)11(2)24-16(21)12-6-7-13(14(10-12)19(22)23)18-8-4-5-9-18/h6-7,10-11H,3-5,8-9H2,1-2H3,(H,17,20)/t11-/m0/s1