3-[[(2S,6S)-2,6-dimethylpiperidin-1-ium-1-yl]methyl]-1-benzofuran-2-carboxylate

Systemtic Name: 3-[[(2S,6S)-2,6-dimethylpiperidin-1-ium-1-yl]methyl]-1-benzofuran-2-carboxylate Openeye Name: 3-[[(2S,6S)-2,6-dimethylpiperidin-1-ium-1-yl]methyl]benzofuran-2-carboxylate CAS Name: 3-[[(2S,6S)-2,6-dimethyl-1-piperidin-1-iumyl]methyl]-2-benzofurancarboxylate IUPAC Name: 3-[[(2S,6S)-2,6-dimethylpiperidin-1-ium-1-yl]methyl]-1-benzofuran-2-carboxylate Traditional Name: 3-[[(2S,6S)-2,6-dimethylpiperidin-1-ium-1-yl]methyl]coumarilate Formula: C17H21NO3 MolecularWeight: 287.35354

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Descriptors Computed from Structure

Canonical SMILES:

CC1CCCC([NH+]1CC2=C(OC3=CC=CC=C32)C(=O)[O-])C

Isomeric SMILES

C[C@H]1CCC[C@@H]([NH+]1CC2=C(OC3=CC=CC=C32)C(=O)[O-])C

InChI

InChI=1S/C17H21NO3/c1-11-6-5-7-12(2)18(11)10-14-13-8-3-4-9-15(13)21-16(14)17(19)20/h3-4,8-9,11-12H,5-7,10H2,1-2H3,(H,19,20)/t11-,12-/m0/s1