[2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-2-oxidanylidene-ethyl] 3-nitro-4-pyrrolidin-1-yl-benzoate

Systemtic Name: [2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-2-oxidanylidene-ethyl] 3-nitro-4-pyrrolidin-1-yl-benzoate Openeye Name: [2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-2-oxo-ethyl] 3-nitro-4-pyrrolidin-1-yl-benzoate CAS Name: 3-nitro-4-(1-pyrrolidinyl)benzoic acid [2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-2-oxoethyl] ester IUPAC Name: [2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-2-oxoethyl] 3-nitro-4-pyrrolidin-1-ylbenzoate Traditional Name: 3-nitro-4-pyrrolidino-benzoic acid [2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-2-keto-ethyl] ester Formula: C22H23N3O7 MolecularWeight: 441.43392

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Descriptors Computed from Structure

Canonical SMILES:

C1CCN(C1)C2=C(C=C(C=C2)C(=O)OCC(=O)NCC3COC4=CC=CC=C4O3)[N+](=O)[O-]

Isomeric SMILES

C1CCN(C1)C2=C(C=C(C=C2)C(=O)OCC(=O)NC[C@@H]3COC4=CC=CC=C4O3)[N+](=O)[O-]

InChI

InChI=1S/C22H23N3O7/c26-21(23-12-16-13-30-19-5-1-2-6-20(19)32-16)14-31-22(27)15-7-8-17(18(11-15)25(28)29)24-9-3-4-10-24/h1-2,5-8,11,16H,3-4,9-10,12-14H2,(H,23,26)/t16-/m1/s1