ethyl (3S)-3-[(2-methylphenyl)methyl]-1-(oxan-4-yl)piperidin-1-ium-3-carboxylate

Systemtic Name: ethyl (3S)-3-[(2-methylphenyl)methyl]-1-(oxan-4-yl)piperidin-1-ium-3-carboxylate Openeye Name: ethyl (3S)-3-(o-tolylmethyl)-1-tetrahydropyran-4-yl-piperidin-1-ium-3-carboxylate CAS Name: (3S)-3-[(2-methylphenyl)methyl]-1-(4-oxanyl)-3-piperidin-1-iumcarboxylic acid ethyl ester IUPAC Name: ethyl (3S)-3-[(2-methylphenyl)methyl]-1-(oxan-4-yl)piperidin-1-ium-3-carboxylate Traditional Name: (3S)-3-(2-methylbenzyl)-1-tetrahydropyran-4-yl-piperidin-1-ium-3-carboxylic acid ethyl ester Formula: C21H32NO3+ MolecularWeight: 346.48368

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1(CCC[NH+](C1)C2CCOCC2)CC3=CC=CC=C3C

Isomeric SMILES

CCOC(=O)[C@@]1(CCC[NH+](C1)C2CCOCC2)CC3=CC=CC=C3C

InChI

InChI=1S/C21H31NO3/c1-3-25-20(23)21(15-18-8-5-4-7-17(18)2)11-6-12-22(16-21)19-9-13-24-14-10-19/h4-5,7-8,19H,3,6,9-16H2,1-2H3/p+1/t21-/m0/s1