ethyl (2S)-1-[(3-ethoxy-4-oxidanyl-phenyl)methyl]piperidin-1-ium-2-carboxylate

Systemtic Name: ethyl (2S)-1-[(3-ethoxy-4-oxidanyl-phenyl)methyl]piperidin-1-ium-2-carboxylate Openeye Name: ethyl (2S)-1-[(3-ethoxy-4-hydroxy-phenyl)methyl]piperidin-1-ium-2-carboxylate CAS Name: (2S)-1-[(3-ethoxy-4-hydroxyphenyl)methyl]-2-piperidin-1-iumcarboxylic acid ethyl ester IUPAC Name: ethyl (2S)-1-[(3-ethoxy-4-hydroxyphenyl)methyl]piperidin-1-ium-2-carboxylate Traditional Name: (2S)-1-(3-ethoxy-4-hydroxy-benzyl)piperidin-1-ium-2-carboxylic acid ethyl ester Formula: C17H26NO4+ MolecularWeight: 308.39264

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Descriptors Computed from Structure

Canonical SMILES:

CCOC1=C(C=CC(=C1)C[NH+]2CCCCC2C(=O)OCC)O

Isomeric SMILES

CCOC1=C(C=CC(=C1)C[NH+]2CCCC[C@H]2C(=O)OCC)O

InChI

InChI=1S/C17H25NO4/c1-3-21-16-11-13(8-9-15(16)19)12-18-10-6-5-7-14(18)17(20)22-4-2/h8-9,11,14,19H,3-7,10,12H2,1-2H3/p+1/t14-/m0/s1