[(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxidanylidene-propan-2-yl] 4-(ethylamino)-3-nitro-benzoate

Systemtic Name: [(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxidanylidene-propan-2-yl] 4-(ethylamino)-3-nitro-benzoate Openeye Name: [(1R)-2-(1,3-benzodioxol-5-ylmethylamino)-1-methyl-2-oxo-ethyl] 4-(ethylamino)-3-nitro-benzoate CAS Name: 4-(ethylamino)-3-nitrobenzoic acid [(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] ester IUPAC Name: [(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 4-(ethylamino)-3-nitrobenzoate Traditional Name: 4-(ethylamino)-3-nitro-benzoic acid [(1R)-2-keto-1-methyl-2-(piperonylamino)ethyl] ester Formula: C20H21N3O7 MolecularWeight: 415.39664

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCNC1=C(C=C(C=C1)C(=O)OC(C)C(=O)NCC2=CC3=C(C=C2)OCO3)[N+](=O)[O-]

Isomeric SMILES

CCNC1=C(C=C(C=C1)C(=O)O[C@H](C)C(=O)NCC2=CC3=C(C=C2)OCO3)[N+](=O)[O-]

InChI

InChI=1S/C20H21N3O7/c1-3-21-15-6-5-14(9-16(15)23(26)27)20(25)30-12(2)19(24)22-10-13-4-7-17-18(8-13)29-11-28-17/h4-9,12,21H,3,10-11H2,1-2H3,(H,22,24)/t12-/m1/s1