(2S)-2-[1,3-benzodioxol-5-ylmethyl(methyl)azaniumyl]-2-phenyl-ethanoate

Systemtic Name: (2S)-2-[1,3-benzodioxol-5-ylmethyl(methyl)azaniumyl]-2-phenyl-ethanoate Openeye Name: (2S)-2-[1,3-benzodioxol-5-ylmethyl(methyl)ammonio]-2-phenyl-acetate CAS Name: (2S)-2-[1,3-benzodioxol-5-ylmethyl(methyl)ammonio]-2-phenylacetate IUPAC Name: (2S)-2-[1,3-benzodioxol-5-ylmethyl(methyl)azaniumyl]-2-phenylacetate Traditional Name: (2S)-2-[methyl(piperonyl)ammonio]-2-phenyl-acetate Formula: C17H17NO4 MolecularWeight: 299.32118

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Descriptors Computed from Structure

Canonical SMILES:

C[NH+](CC1=CC2=C(C=C1)OCO2)C(C3=CC=CC=C3)C(=O)[O-]

Isomeric SMILES

C[NH+](CC1=CC2=C(C=C1)OCO2)[C@@H](C3=CC=CC=C3)C(=O)[O-]

InChI

InChI=1S/C17H17NO4/c1-18(16(17(19)20)13-5-3-2-4-6-13)10-12-7-8-14-15(9-12)22-11-21-14/h2-9,16H,10-11H2,1H3,(H,19,20)/t16-/m0/s1