(2R)-2-(1,3-benzodioxol-5-ylmethylazaniumyl)-4-(4-tert-butylphenyl)-4-oxidanylidene-butanoate

Systemtic Name: (2R)-2-(1,3-benzodioxol-5-ylmethylazaniumyl)-4-(4-tert-butylphenyl)-4-oxidanylidene-butanoate Openeye Name: (2R)-2-(1,3-benzodioxol-5-ylmethylammonio)-4-(4-tert-butylphenyl)-4-oxo-butanoate CAS Name: (2R)-2-(1,3-benzodioxol-5-ylmethylammonio)-4-(4-tert-butylphenyl)-4-oxobutanoate IUPAC Name: (2R)-2-(1,3-benzodioxol-5-ylmethylazaniumyl)-4-(4-tert-butylphenyl)-4-oxobutanoate Traditional Name: (2R)-4-(4-tert-butylphenyl)-4-keto-2-(piperonylammonio)butyrate Formula: C22H25NO5 MolecularWeight: 383.4376

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)C1=CC=C(C=C1)C(=O)CC(C(=O)[O-])[NH2+]CC2=CC3=C(C=C2)OCO3

Isomeric SMILES

CC(C)(C)C1=CC=C(C=C1)C(=O)C[C@H](C(=O)[O-])[NH2+]CC2=CC3=C(C=C2)OCO3

InChI

InChI=1S/C22H25NO5/c1-22(2,3)16-7-5-15(6-8-16)18(24)11-17(21(25)26)23-12-14-4-9-19-20(10-14)28-13-27-19/h4-10,17,23H,11-13H2,1-3H3,(H,25,26)/t17-/m1/s1