[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-(3-fluoroanilino)-2-(3-fluorophenyl)acetate

C21H22F2N2O2 — CID 46840264

IUPAC[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-(3-fluoroanilino)-2-(3-fluorophenyl)acetate
SMILESO=C(O[C@H]1CN2CCC1CC2)C(Nc1cccc(F)c1)c1cccc(F)c1
InChIInChI=1S/C21H22F2N2O2/c22-16-4-1-3-15(11-16)20(24-18-6-2-5-17(23)12-18)21(26)27-19-13-25-9-7-14(19)8-10-25/h1-6,11-12,14,19-20,24H,7-10,13H2/t19-,20?/m0/s1
InChIKeyALLIBVAJPFHZQX-XJDOXCRVSA-N
MW372.42 g/mol
LogP3.76
Rot. Bonds5

About [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-(3-fluoroanilino)-2-(3-fluorophenyl)acetate

[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-(3-fluoroanilino)-2-(3-fluorophenyl)acetate (PubChem CID 46840264) has the molecular formula C21H22F2N2O2 and a molecular weight of 372.42 g/mol. Its IUPAC name is [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-(3-fluoroanilino)-2-(3-fluorophenyl)acetate.

Molecular Properties

Compound Name[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-(3-fluoroanilino)-2-(3-fluorophenyl)acetate
PubChem CID46840264
Molecular FormulaC21H22F2N2O2
Molecular Weight372.42 g/mol
Exact Mass372.16
IUPAC Name[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-(3-fluoroanilino)-2-(3-fluorophenyl)acetate
SMILESO=C(O[C@H]1CN2CCC1CC2)C(Nc1cccc(F)c1)c1cccc(F)c1
InChIInChI=1S/C21H22F2N2O2/c22-16-4-1-3-15(11-16)20(24-18-6-2-5-17(23)12-18)21(26)27-19-13-25-9-7-14(19)8-10-25/h1-6,11-12,14,19-20,24H,7-10,13H2/t19-,20?/m0/s1
InChIKeyALLIBVAJPFHZQX-XJDOXCRVSA-N
XLogP3.76
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.42
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-(3-fluoroanilino)-2-(3-fluorophenyl)acetate?
The IUPAC name of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-(3-fluoroanilino)-2-(3-fluorophenyl)acetate (CID 46840264) is [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-(3-fluoroanilino)-2-(3-fluorophenyl)acetate.
What is the SMILES notation for [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-(3-fluoroanilino)-2-(3-fluorophenyl)acetate?
The canonical SMILES for [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-(3-fluoroanilino)-2-(3-fluorophenyl)acetate is O=C(O[C@H]1CN2CCC1CC2)C(Nc1cccc(F)c1)c1cccc(F)c1.
What is the InChIKey of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-(3-fluoroanilino)-2-(3-fluorophenyl)acetate?
The InChIKey is ALLIBVAJPFHZQX-XJDOXCRVSA-N. The full InChI is InChI=1S/C21H22F2N2O2/c22-16-4-1-3-15(11-16)20(24-18-6-2-5-17(23)12-18)21(26)27-19-13-25-9-7-14(19)8-10-25/h1-6,11-12,14,19-20,24H,7-10,13H2/t19-,20?/m0/s1.
What are the key properties of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-(3-fluoroanilino)-2-(3-fluorophenyl)acetate?
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-(3-fluoroanilino)-2-(3-fluorophenyl)acetate has a molecular weight of 372.42 g/mol, XLogP of 3.76, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-(3-fluoroanilino)-2-(3-fluorophenyl)acetate is sourced from PubChem (CID 46840264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).