[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-(4-fluorophenyl)-3-hydroxy-2-imidazol-1-ylpropanoate;dihydrochloride

C19H24Cl2FN3O3 — CID 67901032

IUPAC[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-(4-fluorophenyl)-3-hydroxy-2-imidazol-1-ylpropanoate;dihydrochloride
SMILESCl.Cl.O=C(O[C@H]1CN2CCC1CC2)C(CO)(c1ccc(F)cc1)n1ccnc1
InChIInChI=1S/C19H22FN3O3.2ClH/c20-16-3-1-15(2-4-16)19(12-24,23-10-7-21-13-23)18(25)26-17-11-22-8-5-14(17)6-9-22;;/h1-4,7,10,13-14,17,24H,5-6,8-9,11-12H2;2*1H/t17-,19?;;/m0../s1
InChIKeyFIKBAKVWGWICFM-DXGWAKCESA-N
MW432.32 g/mol
LogP2.24
Rot. Bonds5

About [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-(4-fluorophenyl)-3-hydroxy-2-imidazol-1-ylpropanoate;dihydrochloride

[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-(4-fluorophenyl)-3-hydroxy-2-imidazol-1-ylpropanoate;dihydrochloride (PubChem CID 67901032) has the molecular formula C19H24Cl2FN3O3 and a molecular weight of 432.32 g/mol. Its IUPAC name is [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-(4-fluorophenyl)-3-hydroxy-2-imidazol-1-ylpropanoate;dihydrochloride.

Molecular Properties

Compound Name[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-(4-fluorophenyl)-3-hydroxy-2-imidazol-1-ylpropanoate;dihydrochloride
PubChem CID67901032
Molecular FormulaC19H24Cl2FN3O3
Molecular Weight432.32 g/mol
Exact Mass431.12
IUPAC Name[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-(4-fluorophenyl)-3-hydroxy-2-imidazol-1-ylpropanoate;dihydrochloride
SMILESCl.Cl.O=C(O[C@H]1CN2CCC1CC2)C(CO)(c1ccc(F)cc1)n1ccnc1
InChIInChI=1S/C19H22FN3O3.2ClH/c20-16-3-1-15(2-4-16)19(12-24,23-10-7-21-13-23)18(25)26-17-11-22-8-5-14(17)6-9-22;;/h1-4,7,10,13-14,17,24H,5-6,8-9,11-12H2;2*1H/t17-,19?;;/m0../s1
InChIKeyFIKBAKVWGWICFM-DXGWAKCESA-N
XLogP2.24
TPSA67.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.32
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-azabicyclo[2.2.2]octan-3-yl 3-hydroxy-2-imidazol-1-yl-2-phenylpropanoate;hydrate
CID 19806282
1-azabicyclo[2.2.2]octan-3-yl 2-(4-fluorophenyl)-2-hydroxy-2-phenylacetate
CID 12789209
[(3S)-1-azabicyclo[2.2.2]octan-3-yl] 2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-2-methylpropanoate
CID 142795336
[(3S)-1-azabicyclo[2.2.2]octan-3-yl] (2R)-2-[4-(fluoromethyl)phenyl]-2-hydroxy-2-phenylacetate
CID 10317009
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] (2R)-2-(4-fluoroanilino)-2-phenylacetate
CID 59401133
1-azabicyclo[2.2.2]octan-3-yl 2-(4-aminophenyl)-2-hydroxy-2-phenylacetate
CID 13282599
[(3S)-1-azabicyclo[2.2.2]octan-3-yl] (2R)-2-hydroxy-2-(4-iodophenyl)-2-phenylacetate
CID 70450503
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] (2R)-2-imidazol-1-yl-2-thiophen-3-ylacetate
CID 67900861
[(3S)-1-azabicyclo[2.2.2]octan-3-yl] (8S)-8-(4-fluorophenyl)-6,8-dihydro-5H-1,7-naphthyridine-7-carboxylate
CID 155397543
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-(3-fluorophenyl)-N-[(4-fluorophenyl)methyl]carbamate;hydrochloride
CID 141254188
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] (2S)-2-(hydroxymethyl)-4-methylsulfinyl-2-phenylbutanoate;hydrobromide
CID 122129927
[(3S)-1-azabicyclo[2.2.2]octan-3-yl] 3-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-3-methylbutanoate
CID 157486388

Frequently Asked Questions

What is the IUPAC name of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-(4-fluorophenyl)-3-hydroxy-2-imidazol-1-ylpropanoate;dihydrochloride?
The IUPAC name of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-(4-fluorophenyl)-3-hydroxy-2-imidazol-1-ylpropanoate;dihydrochloride (CID 67901032) is [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-(4-fluorophenyl)-3-hydroxy-2-imidazol-1-ylpropanoate;dihydrochloride.
What is the SMILES notation for [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-(4-fluorophenyl)-3-hydroxy-2-imidazol-1-ylpropanoate;dihydrochloride?
The canonical SMILES for [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-(4-fluorophenyl)-3-hydroxy-2-imidazol-1-ylpropanoate;dihydrochloride is Cl.Cl.O=C(O[C@H]1CN2CCC1CC2)C(CO)(c1ccc(F)cc1)n1ccnc1.
What is the InChIKey of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-(4-fluorophenyl)-3-hydroxy-2-imidazol-1-ylpropanoate;dihydrochloride?
The InChIKey is FIKBAKVWGWICFM-DXGWAKCESA-N. The full InChI is InChI=1S/C19H22FN3O3.2ClH/c20-16-3-1-15(2-4-16)19(12-24,23-10-7-21-13-23)18(25)26-17-11-22-8-5-14(17)6-9-22;;/h1-4,7,10,13-14,17,24H,5-6,8-9,11-12H2;2*1H/t17-,19?;;/m0../s1.
What are the key properties of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-(4-fluorophenyl)-3-hydroxy-2-imidazol-1-ylpropanoate;dihydrochloride?
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-(4-fluorophenyl)-3-hydroxy-2-imidazol-1-ylpropanoate;dihydrochloride has a molecular weight of 432.32 g/mol, XLogP of 2.24, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-(4-fluorophenyl)-3-hydroxy-2-imidazol-1-ylpropanoate;dihydrochloride is sourced from PubChem (CID 67901032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).