1-azabicyclo[2.2.2]octan-3-yl 2-(4-fluorophenyl)-2-hydroxy-2-phenylacetate

C21H22FNO3 — CID 12789209

IUPAC1-azabicyclo[2.2.2]octan-3-yl 2-(4-fluorophenyl)-2-hydroxy-2-phenylacetate
SMILESO=C(OC1CN2CCC1CC2)C(O)(c1ccccc1)c1ccc(F)cc1
InChIInChI=1S/C21H22FNO3/c22-18-8-6-17(7-9-18)21(25,16-4-2-1-3-5-16)20(24)26-19-14-23-12-10-15(19)11-13-23/h1-9,15,19,25H,10-14H2
InChIKeyRJPAZWDGQKZNNL-UHFFFAOYSA-N
MW355.41 g/mol
LogP2.70
Rot. Bonds4

About 1-azabicyclo[2.2.2]octan-3-yl 2-(4-fluorophenyl)-2-hydroxy-2-phenylacetate

1-azabicyclo[2.2.2]octan-3-yl 2-(4-fluorophenyl)-2-hydroxy-2-phenylacetate (PubChem CID 12789209) has the molecular formula C21H22FNO3 and a molecular weight of 355.41 g/mol. Its IUPAC name is 1-azabicyclo[2.2.2]octan-3-yl 2-(4-fluorophenyl)-2-hydroxy-2-phenylacetate.

Molecular Properties

Compound Name1-azabicyclo[2.2.2]octan-3-yl 2-(4-fluorophenyl)-2-hydroxy-2-phenylacetate
PubChem CID12789209
Molecular FormulaC21H22FNO3
Molecular Weight355.41 g/mol
Exact Mass355.16
IUPAC Name1-azabicyclo[2.2.2]octan-3-yl 2-(4-fluorophenyl)-2-hydroxy-2-phenylacetate
SMILESO=C(OC1CN2CCC1CC2)C(O)(c1ccccc1)c1ccc(F)cc1
InChIInChI=1S/C21H22FNO3/c22-18-8-6-17(7-9-18)21(25,16-4-2-1-3-5-16)20(24)26-19-14-23-12-10-15(19)11-13-23/h1-9,15,19,25H,10-14H2
InChIKeyRJPAZWDGQKZNNL-UHFFFAOYSA-N
XLogP2.70
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.41
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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
[(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] (2S)-2-hydroxy-2-(3-hydroxyphenyl)-2-phenylacetate
CID 122488304
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-(3-aminophenyl)-2-hydroxy-2-phenylacetate
CID 122455568
1-azabicyclo[2.2.2]octan-3-yl 2-(3,3-dimethylazetidin-1-yl)-2-phenylpropanoate
CID 67286511
1-azabicyclo[2.2.2]octan-3-yl 2-cyclohex-2-en-1-yl-2-hydroxy-2-phenylacetate
CID 3063754
[(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 3-(3,5-dimethylmorpholin-4-yl)-2-hydroxy-2-phenylpropanoate
CID 15631298
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylpropanoate
CID 122678227
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-(4-fluorophenyl)-3-hydroxy-2-imidazol-1-ylpropanoate;dihydrochloride
CID 67901032
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-[3-[[4-[4-(1,3-dioxolan-2-yl)butoxy]benzoyl]amino]phenyl]-2-hydroxy-2-phenylacetate
CID 122461649

Frequently Asked Questions

What is the IUPAC name of 1-azabicyclo[2.2.2]octan-3-yl 2-(4-fluorophenyl)-2-hydroxy-2-phenylacetate?
The IUPAC name of 1-azabicyclo[2.2.2]octan-3-yl 2-(4-fluorophenyl)-2-hydroxy-2-phenylacetate (CID 12789209) is 1-azabicyclo[2.2.2]octan-3-yl 2-(4-fluorophenyl)-2-hydroxy-2-phenylacetate.
What is the SMILES notation for 1-azabicyclo[2.2.2]octan-3-yl 2-(4-fluorophenyl)-2-hydroxy-2-phenylacetate?
The canonical SMILES for 1-azabicyclo[2.2.2]octan-3-yl 2-(4-fluorophenyl)-2-hydroxy-2-phenylacetate is O=C(OC1CN2CCC1CC2)C(O)(c1ccccc1)c1ccc(F)cc1.
What is the InChIKey of 1-azabicyclo[2.2.2]octan-3-yl 2-(4-fluorophenyl)-2-hydroxy-2-phenylacetate?
The InChIKey is RJPAZWDGQKZNNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FNO3/c22-18-8-6-17(7-9-18)21(25,16-4-2-1-3-5-16)20(24)26-19-14-23-12-10-15(19)11-13-23/h1-9,15,19,25H,10-14H2.
What are the key properties of 1-azabicyclo[2.2.2]octan-3-yl 2-(4-fluorophenyl)-2-hydroxy-2-phenylacetate?
1-azabicyclo[2.2.2]octan-3-yl 2-(4-fluorophenyl)-2-hydroxy-2-phenylacetate has a molecular weight of 355.41 g/mol, XLogP of 2.70, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-azabicyclo[2.2.2]octan-3-yl 2-(4-fluorophenyl)-2-hydroxy-2-phenylacetate is sourced from PubChem (CID 12789209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).