ethyl (3S)-3-[(2-fluorophenyl)methyl]-1-[(1-propan-2-ylpyrazol-4-yl)methyl]piperidin-1-ium-3-carboxylate

Systemtic Name: ethyl (3S)-3-[(2-fluorophenyl)methyl]-1-[(1-propan-2-ylpyrazol-4-yl)methyl]piperidin-1-ium-3-carboxylate Openeye Name: ethyl (3S)-3-[(2-fluorophenyl)methyl]-1-[(1-isopropylpyrazol-4-yl)methyl]piperidin-1-ium-3-carboxylate CAS Name: (3S)-3-[(2-fluorophenyl)methyl]-1-[(1-propan-2-yl-4-pyrazolyl)methyl]-3-piperidin-1-iumcarboxylic acid ethyl ester IUPAC Name: ethyl (3S)-3-[(2-fluorophenyl)methyl]-1-[(1-propan-2-ylpyrazol-4-yl)methyl]piperidin-1-ium-3-carboxylate Traditional Name: (3S)-3-(2-fluorobenzyl)-1-[(1-isopropylpyrazol-4-yl)methyl]piperidin-1-ium-3-carboxylic acid ethyl ester Formula: C22H31FN3O2+ MolecularWeight: 388.498843

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1(CCC[NH+](C1)CC2=CN(N=C2)C(C)C)CC3=CC=CC=C3F

Isomeric SMILES

CCOC(=O)[C@@]1(CCC[NH+](C1)CC2=CN(N=C2)C(C)C)CC3=CC=CC=C3F

InChI

InChI=1S/C22H30FN3O2/c1-4-28-21(27)22(12-19-8-5-6-9-20(19)23)10-7-11-25(16-22)14-18-13-24-26(15-18)17(2)3/h5-6,8-9,13,15,17H,4,7,10-12,14,16H2,1-3H3/p+1/t22-/m0/s1