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

Systemtic Name: ethyl 1-[(2S)-2-oxidanyl-3-(4-propanoylphenoxy)propyl]piperidin-1-ium-4-carboxylate Openeye Name: ethyl 1-[(2S)-2-hydroxy-3-(4-propanoylphenoxy)propyl]piperidin-1-ium-4-carboxylate CAS Name: 1-[(2S)-2-hydroxy-3-[4-(1-oxopropyl)phenoxy]propyl]-4-piperidin-1-iumcarboxylic acid ethyl ester IUPAC Name: ethyl 1-[(2S)-2-hydroxy-3-(4-propanoylphenoxy)propyl]piperidin-1-ium-4-carboxylate Traditional Name: 1-[(2S)-2-hydroxy-3-(4-propionylphenoxy)propyl]piperidin-1-ium-4-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+]2CCC(CC2)C(=O)OCC)O

Isomeric SMILES

CCC(=O)C1=CC=C(C=C1)OC[C@H](C[NH+]2CCC(CC2)C(=O)OCC)O

InChI

InChI=1S/C20H29NO5/c1-3-19(23)15-5-7-18(8-6-15)26-14-17(22)13-21-11-9-16(10-12-21)20(24)25-4-2/h5-8,16-17,22H,3-4,9-14H2,1-2H3/p+1/t17-/m0/s1