[(2R)-1-[[(1S,2S)-2-methylcyclohexyl]amino]-1-oxidanylidene-propan-2-yl] 3-nitro-4-pyrrolidin-1-yl-benzoate

Systemtic Name: [(2R)-1-[[(1S,2S)-2-methylcyclohexyl]amino]-1-oxidanylidene-propan-2-yl] 3-nitro-4-pyrrolidin-1-yl-benzoate Openeye Name: [(1R)-1-methyl-2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxo-ethyl] 3-nitro-4-pyrrolidin-1-yl-benzoate CAS Name: 3-nitro-4-(1-pyrrolidinyl)benzoic acid [(2R)-1-[[(1S,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] ester IUPAC Name: [(2R)-1-[[(1S,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 3-nitro-4-pyrrolidin-1-ylbenzoate Traditional Name: 3-nitro-4-pyrrolidino-benzoic acid [(1R)-2-keto-1-methyl-2-[[(1S,2S)-2-methylcyclohexyl]amino]ethyl] ester Formula: C21H29N3O5 MolecularWeight: 403.47206

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Descriptors Computed from Structure

Canonical SMILES:

CC1CCCCC1NC(=O)C(C)OC(=O)C2=CC(=C(C=C2)N3CCCC3)[N+](=O)[O-]

Isomeric SMILES

C[C@H]1CCCC[C@@H]1NC(=O)[C@@H](C)OC(=O)C2=CC(=C(C=C2)N3CCCC3)[N+](=O)[O-]

InChI

InChI=1S/C21H29N3O5/c1-14-7-3-4-8-17(14)22-20(25)15(2)29-21(26)16-9-10-18(19(13-16)24(27)28)23-11-5-6-12-23/h9-10,13-15,17H,3-8,11-12H2,1-2H3,(H,22,25)/t14-,15+,17-/m0/s1