ethyl (3S)-1-[(2S)-3-[4-(cyanomethyl)phenoxy]-2-oxidanyl-propyl]piperidin-1-ium-3-carboxylate

Systemtic Name: ethyl (3S)-1-[(2S)-3-[4-(cyanomethyl)phenoxy]-2-oxidanyl-propyl]piperidin-1-ium-3-carboxylate Openeye Name: ethyl (3S)-1-[(2S)-3-[4-(cyanomethyl)phenoxy]-2-hydroxy-propyl]piperidin-1-ium-3-carboxylate CAS Name: (3S)-1-[(2S)-3-[4-(cyanomethyl)phenoxy]-2-hydroxypropyl]-3-piperidin-1-iumcarboxylic acid ethyl ester IUPAC Name: ethyl (3S)-1-[(2S)-3-[4-(cyanomethyl)phenoxy]-2-hydroxypropyl]piperidin-1-ium-3-carboxylate Traditional Name: (3S)-1-[(2S)-3-[4-(cyanomethyl)phenoxy]-2-hydroxy-propyl]piperidin-1-ium-3-carboxylic acid ethyl ester Formula: C19H27N2O4+ MolecularWeight: 347.42868

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1CCC[NH+](C1)CC(COC2=CC=C(C=C2)CC#N)O

Isomeric SMILES

CCOC(=O)[C@H]1CCC[NH+](C1)C[C@@H](COC2=CC=C(C=C2)CC#N)O

InChI

InChI=1S/C19H26N2O4/c1-2-24-19(23)16-4-3-11-21(12-16)13-17(22)14-25-18-7-5-15(6-8-18)9-10-20/h5-8,16-17,22H,2-4,9,11-14H2,1H3/p+1/t16-,17-/m0/s1