ethyl (3S)-3-(phenylmethyl)-1-[(3-propan-2-yl-1H-pyrazol-5-yl)methyl]piperidin-1-ium-3-carboxylate

Systemtic Name: ethyl (3S)-3-(phenylmethyl)-1-[(3-propan-2-yl-1H-pyrazol-5-yl)methyl]piperidin-1-ium-3-carboxylate Openeye Name: ethyl (3S)-3-benzyl-1-[(3-isopropyl-1H-pyrazol-5-yl)methyl]piperidin-1-ium-3-carboxylate CAS Name: (3S)-3-(phenylmethyl)-1-[(3-propan-2-yl-1H-pyrazol-5-yl)methyl]-3-piperidin-1-iumcarboxylic acid ethyl ester IUPAC Name: ethyl (3S)-3-benzyl-1-[(3-propan-2-yl-1H-pyrazol-5-yl)methyl]piperidin-1-ium-3-carboxylate Traditional Name: (3S)-3-benzyl-1-[(3-isopropyl-1H-pyrazol-5-yl)methyl]piperidin-1-ium-3-carboxylic acid ethyl ester Formula: C22H32N3O2+ MolecularWeight: 370.50838

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1(CCC[NH+](C1)CC2=CC(=NN2)C(C)C)CC3=CC=CC=C3

Isomeric SMILES

CCOC(=O)[C@@]1(CCC[NH+](C1)CC2=CC(=NN2)C(C)C)CC3=CC=CC=C3

InChI

InChI=1S/C22H31N3O2/c1-4-27-21(26)22(14-18-9-6-5-7-10-18)11-8-12-25(16-22)15-19-13-20(17(2)3)24-23-19/h5-7,9-10,13,17H,4,8,11-12,14-16H2,1-3H3,(H,23,24)/p+1/t22-/m0/s1