[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2,3-diphenylpropanoate

C22H25NO2 — CID 66958912

IUPAC[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2,3-diphenylpropanoate
SMILESO=C(O[C@H]1CN2CCC1CC2)C(Cc1ccccc1)c1ccccc1
InChIInChI=1S/C22H25NO2/c24-22(25-21-16-23-13-11-19(21)12-14-23)20(18-9-5-2-6-10-18)15-17-7-3-1-4-8-17/h1-10,19-21H,11-16H2/t20?,21-/m0/s1
InChIKeyHIGMOHMJHSQSEI-LBAQZLPGSA-N
MW335.45 g/mol
LogP3.65
Rot. Bonds5

About [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2,3-diphenylpropanoate

[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2,3-diphenylpropanoate (PubChem CID 66958912) has the molecular formula C22H25NO2 and a molecular weight of 335.45 g/mol. Its IUPAC name is [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2,3-diphenylpropanoate.

Molecular Properties

Compound Name[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2,3-diphenylpropanoate
PubChem CID66958912
Molecular FormulaC22H25NO2
Molecular Weight335.45 g/mol
Exact Mass335.19
IUPAC Name[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2,3-diphenylpropanoate
SMILESO=C(O[C@H]1CN2CCC1CC2)C(Cc1ccccc1)c1ccccc1
InChIInChI=1S/C22H25NO2/c24-22(25-21-16-23-13-11-19(21)12-14-23)20(18-9-5-2-6-10-18)15-17-7-3-1-4-8-17/h1-10,19-21H,11-16H2/t20?,21-/m0/s1
InChIKeyHIGMOHMJHSQSEI-LBAQZLPGSA-N
XLogP3.65
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.45
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2,3-diphenylpropanoate?
The IUPAC name of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2,3-diphenylpropanoate (CID 66958912) is [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2,3-diphenylpropanoate.
What is the SMILES notation for [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2,3-diphenylpropanoate?
The canonical SMILES for [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2,3-diphenylpropanoate is O=C(O[C@H]1CN2CCC1CC2)C(Cc1ccccc1)c1ccccc1.
What is the InChIKey of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2,3-diphenylpropanoate?
The InChIKey is HIGMOHMJHSQSEI-LBAQZLPGSA-N. The full InChI is InChI=1S/C22H25NO2/c24-22(25-21-16-23-13-11-19(21)12-14-23)20(18-9-5-2-6-10-18)15-17-7-3-1-4-8-17/h1-10,19-21H,11-16H2/t20?,21-/m0/s1.
What are the key properties of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2,3-diphenylpropanoate?
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2,3-diphenylpropanoate has a molecular weight of 335.45 g/mol, XLogP of 3.65, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2,3-diphenylpropanoate is sourced from PubChem (CID 66958912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).