1,3-benzodioxol-5-yl (2S)-2-[[2-nitro-4-(trifluoromethyl)phenyl]amino]propanoate

Systemtic Name: 1,3-benzodioxol-5-yl (2S)-2-[[2-nitro-4-(trifluoromethyl)phenyl]amino]propanoate Openeye Name: 1,3-benzodioxol-5-yl (2S)-2-[2-nitro-4-(trifluoromethyl)anilino]propanoate CAS Name: (2S)-2-[2-nitro-4-(trifluoromethyl)anilino]propanoic acid 1,3-benzodioxol-5-yl ester IUPAC Name: 1,3-benzodioxol-5-yl (2S)-2-[2-nitro-4-(trifluoromethyl)anilino]propanoate Traditional Name: (2S)-2-[2-nitro-4-(trifluoromethyl)anilino]propionic acid 1,3-benzodioxol-5-yl ester Formula: C17H13F3N2O6 MolecularWeight: 398.29013

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Descriptors Computed from Structure

Canonical SMILES:

CC(C(=O)OC1=CC2=C(C=C1)OCO2)NC3=C(C=C(C=C3)C(F)(F)F)[N+](=O)[O-]

Isomeric SMILES

C[C@@H](C(=O)OC1=CC2=C(C=C1)OCO2)NC3=C(C=C(C=C3)C(F)(F)F)[N+](=O)[O-]

InChI

InChI=1S/C17H13F3N2O6/c1-9(16(23)28-11-3-5-14-15(7-11)27-8-26-14)21-12-4-2-10(17(18,19)20)6-13(12)22(24)25/h2-7,9,21H,8H2,1H3/t9-/m0/s1