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

Systemtic Name: ethyl (3S)-1-[(1-methylpyrazol-4-yl)methyl]-3-(2-phenoxyethyl)piperidin-1-ium-3-carboxylate Openeye Name: ethyl (3S)-1-[(1-methylpyrazol-4-yl)methyl]-3-(2-phenoxyethyl)piperidin-1-ium-3-carboxylate CAS Name: (3S)-1-[(1-methyl-4-pyrazolyl)methyl]-3-(2-phenoxyethyl)-3-piperidin-1-iumcarboxylic acid ethyl ester IUPAC Name: ethyl (3S)-1-[(1-methylpyrazol-4-yl)methyl]-3-(2-phenoxyethyl)piperidin-1-ium-3-carboxylate Traditional Name: (3S)-1-[(1-methylpyrazol-4-yl)methyl]-3-(2-phenoxyethyl)piperidin-1-ium-3-carboxylic acid ethyl ester Formula: C21H30N3O3+ MolecularWeight: 372.4812

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1(CCC[NH+](C1)CC2=CN(N=C2)C)CCOC3=CC=CC=C3

Isomeric SMILES

CCOC(=O)[C@@]1(CCC[NH+](C1)CC2=CN(N=C2)C)CCOC3=CC=CC=C3

InChI

InChI=1S/C21H29N3O3/c1-3-26-20(25)21(11-13-27-19-8-5-4-6-9-19)10-7-12-24(17-21)16-18-14-22-23(2)15-18/h4-6,8-9,14-15H,3,7,10-13,16-17H2,1-2H3/p+1/t21-/m0/s1