[2-(1-adamantyl)-2-oxidanylidene-ethyl] 3-nitro-4-pyrrolidin-1-yl-benzoate

Systemtic Name: [2-(1-adamantyl)-2-oxidanylidene-ethyl] 3-nitro-4-pyrrolidin-1-yl-benzoate Openeye Name: [2-(1-adamantyl)-2-oxo-ethyl] 3-nitro-4-pyrrolidin-1-yl-benzoate CAS Name: 3-nitro-4-(1-pyrrolidinyl)benzoic acid [2-(1-adamantyl)-2-oxoethyl] ester IUPAC Name: [2-(1-adamantyl)-2-oxoethyl] 3-nitro-4-pyrrolidin-1-ylbenzoate Traditional Name: 3-nitro-4-pyrrolidino-benzoic acid [2-(1-adamantyl)-2-keto-ethyl] ester Formula: C23H28N2O5 MolecularWeight: 412.47882

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Descriptors Computed from Structure

Canonical SMILES:

C1CCN(C1)C2=C(C=C(C=C2)C(=O)OCC(=O)C34CC5CC(C3)CC(C5)C4)[N+](=O)[O-]

Isomeric SMILES

C1CCN(C1)C2=C(C=C(C=C2)C(=O)OCC(=O)C34CC5CC(C3)CC(C5)C4)[N+](=O)[O-]

InChI

InChI=1S/C23H28N2O5/c26-21(23-11-15-7-16(12-23)9-17(8-15)13-23)14-30-22(27)18-3-4-19(20(10-18)25(28)29)24-5-1-2-6-24/h3-4,10,15-17H,1-2,5-9,11-14H2