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

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

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Descriptors Computed from Structure

Canonical SMILES:

CC1CCCC(C1C)NC(=O)COC(=O)C2=CC(=C(C=C2)N3CCCC3)[N+](=O)[O-]

Isomeric SMILES

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

InChI

InChI=1S/C21H29N3O5/c1-14-6-5-7-17(15(14)2)22-20(25)13-29-21(26)16-8-9-18(19(12-16)24(27)28)23-10-3-4-11-23/h8-9,12,14-15,17H,3-7,10-11,13H2,1-2H3,(H,22,25)/t14-,15+,17+/m0/s1