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

Systemtic Name: ethyl (3S)-1-[(3-methoxy-4-oxidanyl-phenyl)methyl]piperidin-1-ium-3-carboxylate Openeye Name: ethyl (3S)-1-[(4-hydroxy-3-methoxy-phenyl)methyl]piperidin-1-ium-3-carboxylate CAS Name: (3S)-1-[(4-hydroxy-3-methoxyphenyl)methyl]-3-piperidin-1-iumcarboxylic acid ethyl ester IUPAC Name: ethyl (3S)-1-[(4-hydroxy-3-methoxyphenyl)methyl]piperidin-1-ium-3-carboxylate Traditional Name: (3S)-1-vanillylpiperidin-1-ium-3-carboxylic acid ethyl ester Formula: C16H24NO4+ MolecularWeight: 294.36606

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1CCC[NH+](C1)CC2=CC(=C(C=C2)O)OC

Isomeric SMILES

CCOC(=O)[C@H]1CCC[NH+](C1)CC2=CC(=C(C=C2)O)OC

InChI

InChI=1S/C16H23NO4/c1-3-21-16(19)13-5-4-8-17(11-13)10-12-6-7-14(18)15(9-12)20-2/h6-7,9,13,18H,3-5,8,10-11H2,1-2H3/p+1/t13-/m0/s1