1-[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-oxidanylidene-propan-2-yl]piperidin-1-ium-4-carboxylate

Systemtic Name: 1-[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-oxidanylidene-propan-2-yl]piperidin-1-ium-4-carboxylate Openeye Name: 1-[(1S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methyl-2-oxo-ethyl]piperidin-1-ium-4-carboxylate CAS Name: 1-[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-oxopropan-2-yl]-4-piperidin-1-iumcarboxylate IUPAC Name: 1-[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-oxopropan-2-yl]piperidin-1-ium-4-carboxylate Traditional Name: 1-[(1S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-keto-1-methyl-ethyl]piperidin-1-ium-4-carboxylate Formula: C17H21NO5 MolecularWeight: 319.35234

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Descriptors Computed from Structure

Canonical SMILES:

CC(C(=O)C1=CC2=C(C=C1)OCCO2)[NH+]3CCC(CC3)C(=O)[O-]

Isomeric SMILES

C[C@@H](C(=O)C1=CC2=C(C=C1)OCCO2)[NH+]3CCC(CC3)C(=O)[O-]

InChI

InChI=1S/C17H21NO5/c1-11(18-6-4-12(5-7-18)17(20)21)16(19)13-2-3-14-15(10-13)23-9-8-22-14/h2-3,10-12H,4-9H2,1H3,(H,20,21)/t11-/m0/s1