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

Systemtic Name: (3R)-1-[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-oxidanylidene-propan-2-yl]piperidin-1-ium-3-carboxylate Openeye Name: (3R)-1-[(1S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methyl-2-oxo-ethyl]piperidin-1-ium-3-carboxylate CAS Name: (3R)-1-[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-oxopropan-2-yl]-3-piperidin-1-iumcarboxylate IUPAC Name: (3R)-1-[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-oxopropan-2-yl]piperidin-1-ium-3-carboxylate Traditional Name: (3R)-1-[(1S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-keto-1-methyl-ethyl]piperidin-1-ium-3-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+]3CCCC(C3)C(=O)[O-]

Isomeric SMILES

C[C@@H](C(=O)C1=CC2=C(C=C1)OCCO2)[NH+]3CCC[C@H](C3)C(=O)[O-]

InChI

InChI=1S/C17H21NO5/c1-11(18-6-2-3-13(10-18)17(20)21)16(19)12-4-5-14-15(9-12)23-8-7-22-14/h4-5,9,11,13H,2-3,6-8,10H2,1H3,(H,20,21)/t11-,13+/m0/s1