[(2R)-1-azabicyclo[2.2.2]octan-2-yl] 2-hydroxy-2,2-diphenylacetate

C21H23NO3 — CID 22081118

IUPAC[(2R)-1-azabicyclo[2.2.2]octan-2-yl] 2-hydroxy-2,2-diphenylacetate
SMILESO=C(O[C@@H]1CC2CCN1CC2)C(O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C21H23NO3/c23-20(25-19-15-16-11-13-22(19)14-12-16)21(24,17-7-3-1-4-8-17)18-9-5-2-6-10-18/h1-10,16,19,24H,11-15H2/t19-/m1/s1
InChIKeyRVIRNNVWFPIJEJ-LJQANCHMSA-N
MW337.42 g/mol
LogP2.91
Rot. Bonds4

About [(2R)-1-azabicyclo[2.2.2]octan-2-yl] 2-hydroxy-2,2-diphenylacetate

[(2R)-1-azabicyclo[2.2.2]octan-2-yl] 2-hydroxy-2,2-diphenylacetate (PubChem CID 22081118) has the molecular formula C21H23NO3 and a molecular weight of 337.42 g/mol. Its IUPAC name is [(2R)-1-azabicyclo[2.2.2]octan-2-yl] 2-hydroxy-2,2-diphenylacetate.

Molecular Properties

Compound Name[(2R)-1-azabicyclo[2.2.2]octan-2-yl] 2-hydroxy-2,2-diphenylacetate
PubChem CID22081118
Molecular FormulaC21H23NO3
Molecular Weight337.42 g/mol
Exact Mass337.17
IUPAC Name[(2R)-1-azabicyclo[2.2.2]octan-2-yl] 2-hydroxy-2,2-diphenylacetate
SMILESO=C(O[C@@H]1CC2CCN1CC2)C(O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C21H23NO3/c23-20(25-19-15-16-11-13-22(19)14-12-16)21(24,17-7-3-1-4-8-17)18-9-5-2-6-10-18/h1-10,16,19,24H,11-15H2/t19-/m1/s1
InChIKeyRVIRNNVWFPIJEJ-LJQANCHMSA-N
XLogP2.91
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.42
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-azabicyclo[2.2.2]octan-2-yl 2-hydroxy-2,2-diphenylacetate;3-(1-methylpyrrolidin-2-yl)pyridine
CID 161253619
[(2S,3S)-2-[(dimethylamino)methyl]-1-azabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate
CID 92573683
1-azabicyclo[2.2.2]octane;2-hydroxy-2,2-diphenylacetic acid
CID 5311391
[(3R)-pyrrolidin-3-yl] 2-hydroxy-2,2-diphenylacetate
CID 10613945
(9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl) 2-hydroxy-2,2-diphenylacetate
CID 15992
pyrrolidin-1-yl 2-hydroxy-2,2-diphenylacetate
CID 54005824
[(1S,5S)-spiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-yl] 2-hydroxy-2,2-diphenylacetate
CID 73415999
[4-(dimethylamino)cyclohexyl] 2-hydroxy-2,2-diphenylacetate
CID 70907246
(1-methylpiperidin-1-ium-4-yl) 2-hydroxy-2,2-diphenylacetate chloride
CID 517443
(1-methylpiperidin-4-yl) (2S)-2-(4-azidophenyl)-2-hydroxy-2-phenylacetate
CID 92855542
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] (2R)-2-hydroxy-2-(4-iodophenyl)-2-phenylacetate
CID 70450503

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-azabicyclo[2.2.2]octan-2-yl] 2-hydroxy-2,2-diphenylacetate?
The IUPAC name of [(2R)-1-azabicyclo[2.2.2]octan-2-yl] 2-hydroxy-2,2-diphenylacetate (CID 22081118) is [(2R)-1-azabicyclo[2.2.2]octan-2-yl] 2-hydroxy-2,2-diphenylacetate.
What is the SMILES notation for [(2R)-1-azabicyclo[2.2.2]octan-2-yl] 2-hydroxy-2,2-diphenylacetate?
The canonical SMILES for [(2R)-1-azabicyclo[2.2.2]octan-2-yl] 2-hydroxy-2,2-diphenylacetate is O=C(O[C@@H]1CC2CCN1CC2)C(O)(c1ccccc1)c1ccccc1.
What is the InChIKey of [(2R)-1-azabicyclo[2.2.2]octan-2-yl] 2-hydroxy-2,2-diphenylacetate?
The InChIKey is RVIRNNVWFPIJEJ-LJQANCHMSA-N. The full InChI is InChI=1S/C21H23NO3/c23-20(25-19-15-16-11-13-22(19)14-12-16)21(24,17-7-3-1-4-8-17)18-9-5-2-6-10-18/h1-10,16,19,24H,11-15H2/t19-/m1/s1.
What are the key properties of [(2R)-1-azabicyclo[2.2.2]octan-2-yl] 2-hydroxy-2,2-diphenylacetate?
[(2R)-1-azabicyclo[2.2.2]octan-2-yl] 2-hydroxy-2,2-diphenylacetate has a molecular weight of 337.42 g/mol, XLogP of 2.91, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-azabicyclo[2.2.2]octan-2-yl] 2-hydroxy-2,2-diphenylacetate is sourced from PubChem (CID 22081118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).