[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-(4-fluoroanilino)-2-(4-fluorophenyl)acetate

C21H22F2N2O2 — CID 46840262

IUPAC[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-(4-fluoroanilino)-2-(4-fluorophenyl)acetate
SMILESO=C(O[C@H]1CN2CCC1CC2)C(Nc1ccc(F)cc1)c1ccc(F)cc1
InChIInChI=1S/C21H22F2N2O2/c22-16-3-1-15(2-4-16)20(24-18-7-5-17(23)6-8-18)21(26)27-19-13-25-11-9-14(19)10-12-25/h1-8,14,19-20,24H,9-13H2/t19-,20?/m0/s1
InChIKeyUFOAEEHQHVWDIF-XJDOXCRVSA-N
MW372.42 g/mol
LogP3.76
Rot. Bonds5

About [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-(4-fluoroanilino)-2-(4-fluorophenyl)acetate

[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-(4-fluoroanilino)-2-(4-fluorophenyl)acetate (PubChem CID 46840262) 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-(4-fluoroanilino)-2-(4-fluorophenyl)acetate.

Molecular Properties

Compound Name[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-(4-fluoroanilino)-2-(4-fluorophenyl)acetate
PubChem CID46840262
Molecular FormulaC21H22F2N2O2
Molecular Weight372.42 g/mol
Exact Mass372.16
IUPAC Name[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-(4-fluoroanilino)-2-(4-fluorophenyl)acetate
SMILESO=C(O[C@H]1CN2CCC1CC2)C(Nc1ccc(F)cc1)c1ccc(F)cc1
InChIInChI=1S/C21H22F2N2O2/c22-16-3-1-15(2-4-16)20(24-18-7-5-17(23)6-8-18)21(26)27-19-13-25-11-9-14(19)10-12-25/h1-8,14,19-20,24H,9-13H2/t19-,20?/m0/s1
InChIKeyUFOAEEHQHVWDIF-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

Analyze [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-(4-fluoroanilino)-2-(4-fluorophenyl)acetate with MolForge

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Related Compounds

[(3R)-1-(2-anilino-2-oxoethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenyl-2-piperidin-1-ylpropanoate
CID 57397793
[(3R)-1-[2-(3-fluoroanilino)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenyl-2-piperidin-1-ylpropanoate
CID 57397794
[(3R)-1-[2-(3-fluoroanilino)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 1-cyclopenta-1,3-dien-1-ylcycloheptane-1-carboxylate
CID 72545787
{4-[4-(2-Ethyl-butyrylamino)-2-fluoro-phenyl]-piperazin-1-yl}-phenyl-acetic acid methyl ester
CID 16667331
1-Phenyl-1,2,3,4-tetrahydro-quinoline-2-carboxylic acid (R)-(1-aza-bicyclo[2.2.2]oct-3-yl) ester
CID 11552283
Ethyl 2-[4-(2-fluorophenyl)piperazin-1-yl]-2-phenylacetate
CID 2942766
Methyl 2-(2-fluoroanilino)-2-phenylacetate
CID 60647680
Methyl 2-(3-fluoroanilino)-2-phenylacetate
CID 60647770
Methyl 2-(3-fluorophenyl)-2-(4-methylanilino)acetate
CID 60991774
Ethyl 2-(4-aminophenyl)-2-(phenylamino)acetate
CID 102486289
Phenyl-phenylamino-acetic acid ethyl ester
CID 409885
Ethyl 2-(3-fluoroanilino)-2-phenylacetate
CID 2891831

Frequently Asked Questions

What is the IUPAC name of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-(4-fluoroanilino)-2-(4-fluorophenyl)acetate?
The IUPAC name of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-(4-fluoroanilino)-2-(4-fluorophenyl)acetate (CID 46840262) is [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-(4-fluoroanilino)-2-(4-fluorophenyl)acetate.
What is the SMILES notation for [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-(4-fluoroanilino)-2-(4-fluorophenyl)acetate?
The canonical SMILES for [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-(4-fluoroanilino)-2-(4-fluorophenyl)acetate is O=C(O[C@H]1CN2CCC1CC2)C(Nc1ccc(F)cc1)c1ccc(F)cc1.
What is the InChIKey of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-(4-fluoroanilino)-2-(4-fluorophenyl)acetate?
The InChIKey is UFOAEEHQHVWDIF-XJDOXCRVSA-N. The full InChI is InChI=1S/C21H22F2N2O2/c22-16-3-1-15(2-4-16)20(24-18-7-5-17(23)6-8-18)21(26)27-19-13-25-11-9-14(19)10-12-25/h1-8,14,19-20,24H,9-13H2/t19-,20?/m0/s1.
What are the key properties of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-(4-fluoroanilino)-2-(4-fluorophenyl)acetate?
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-(4-fluoroanilino)-2-(4-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-(4-fluoroanilino)-2-(4-fluorophenyl)acetate is sourced from PubChem (CID 46840262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).