4-[[1,3-benzodioxol-5-ylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-nitro-benzoic acid

Systemtic Name: 4-[[1,3-benzodioxol-5-ylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-nitro-benzoic acid Openeye Name: 4-[[1,3-benzodioxol-5-ylmethyl(tert-butoxycarbonyl)amino]methyl]-3-nitro-benzoic acid CAS Name: 4-[[1,3-benzodioxol-5-ylmethyl-[(2-methylpropan-2-yl)oxy-oxomethyl]amino]methyl]-3-nitrobenzoic acid IUPAC Name: 4-[[1,3-benzodioxol-5-ylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-nitrobenzoic acid Traditional Name: 4-[[tert-butoxycarbonyl(piperonyl)amino]methyl]-3-nitro-benzoic acid Formula: C21H22N2O8 MolecularWeight: 430.40798

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)OC(=O)N(CC1=CC2=C(C=C1)OCO2)CC3=C(C=C(C=C3)C(=O)O)[N+](=O)[O-]

Isomeric SMILES

CC(C)(C)OC(=O)N(CC1=CC2=C(C=C1)OCO2)CC3=C(C=C(C=C3)C(=O)O)[N+](=O)[O-]

InChI

InChI=1S/C21H22N2O8/c1-21(2,3)31-20(26)22(10-13-4-7-17-18(8-13)30-12-29-17)11-15-6-5-14(19(24)25)9-16(15)23(27)28/h4-9H,10-12H2,1-3H3,(H,24,25)