ethyl (3R)-1-[(1-methylpyrazol-4-yl)methyl]-3-phenethyl-piperidin-1-ium-3-carboxylate

Systemtic Name: ethyl (3R)-1-[(1-methylpyrazol-4-yl)methyl]-3-phenethyl-piperidin-1-ium-3-carboxylate Openeye Name: ethyl (3R)-1-[(1-methylpyrazol-4-yl)methyl]-3-phenethyl-piperidin-1-ium-3-carboxylate CAS Name: (3R)-1-[(1-methyl-4-pyrazolyl)methyl]-3-phenethyl-3-piperidin-1-iumcarboxylic acid ethyl ester IUPAC Name: ethyl (3R)-1-[(1-methylpyrazol-4-yl)methyl]-3-phenethylpiperidin-1-ium-3-carboxylate Traditional Name: (3R)-1-[(1-methylpyrazol-4-yl)methyl]-3-phenethyl-piperidin-1-ium-3-carboxylic acid ethyl ester Formula: C21H30N3O2+ MolecularWeight: 356.4818

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1(CCC[NH+](C1)CC2=CN(N=C2)C)CCC3=CC=CC=C3

Isomeric SMILES

CCOC(=O)[C@@]1(CCC[NH+](C1)CC2=CN(N=C2)C)CCC3=CC=CC=C3

InChI

InChI=1S/C21H29N3O2/c1-3-26-20(25)21(12-10-18-8-5-4-6-9-18)11-7-13-24(17-21)16-19-14-22-23(2)15-19/h4-6,8-9,14-15H,3,7,10-13,16-17H2,1-2H3/p+1/t21-/m0/s1