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

Systemtic Name: ethyl (3S)-1-[(2S)-2-oxidanyl-3-(4-propanoylphenoxy)propyl]piperidin-1-ium-3-carboxylate Openeye Name: ethyl (3S)-1-[(2S)-2-hydroxy-3-(4-propanoylphenoxy)propyl]piperidin-1-ium-3-carboxylate CAS Name: (3S)-1-[(2S)-2-hydroxy-3-[4-(1-oxopropyl)phenoxy]propyl]-3-piperidin-1-iumcarboxylic acid ethyl ester IUPAC Name: ethyl (3S)-1-[(2S)-2-hydroxy-3-(4-propanoylphenoxy)propyl]piperidin-1-ium-3-carboxylate Traditional Name: (3S)-1-[(2S)-2-hydroxy-3-(4-propionylphenoxy)propyl]piperidin-1-ium-3-carboxylic acid ethyl ester Formula: C20H30NO5+ MolecularWeight: 364.4559

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Descriptors Computed from Structure

Canonical SMILES:

CCC(=O)C1=CC=C(C=C1)OCC(C[NH+]2CCCC(C2)C(=O)OCC)O

Isomeric SMILES

CCC(=O)C1=CC=C(C=C1)OC[C@H](C[NH+]2CCC[C@@H](C2)C(=O)OCC)O

InChI

InChI=1S/C20H29NO5/c1-3-19(23)15-7-9-18(10-8-15)26-14-17(22)13-21-11-5-6-16(12-21)20(24)25-4-2/h7-10,16-17,22H,3-6,11-14H2,1-2H3/p+1/t16-,17-/m0/s1