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

C21H23FN2O2 — CID 91550212

IUPAC[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-(N-(3-fluorophenyl)anilino)acetate
SMILESO=C(CN(c1ccccc1)c1cccc(F)c1)O[C@H]1CN2CCC1CC2
InChIInChI=1S/C21H23FN2O2/c22-17-5-4-8-19(13-17)24(18-6-2-1-3-7-18)15-21(25)26-20-14-23-11-9-16(20)10-12-23/h1-8,13,16,20H,9-12,14-15H2/t20-/m0/s1
InChIKeyDQWFIOBOUGQCFY-FQEVSTJZSA-N
MW354.42 g/mol
LogP3.60
Rot. Bonds5

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

[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-(N-(3-fluorophenyl)anilino)acetate (PubChem CID 91550212) has the molecular formula C21H23FN2O2 and a molecular weight of 354.42 g/mol. Its IUPAC name is [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-(N-(3-fluorophenyl)anilino)acetate.

Molecular Properties

Compound Name[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-(N-(3-fluorophenyl)anilino)acetate
PubChem CID91550212
Molecular FormulaC21H23FN2O2
Molecular Weight354.42 g/mol
Exact Mass354.17
IUPAC Name[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-(N-(3-fluorophenyl)anilino)acetate
SMILESO=C(CN(c1ccccc1)c1cccc(F)c1)O[C@H]1CN2CCC1CC2
InChIInChI=1S/C21H23FN2O2/c22-17-5-4-8-19(13-17)24(18-6-2-1-3-7-18)15-21(25)26-20-14-23-11-9-16(20)10-12-23/h1-8,13,16,20H,9-12,14-15H2/t20-/m0/s1
InChIKeyDQWFIOBOUGQCFY-FQEVSTJZSA-N
XLogP3.60
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.42
LogP ≤ 53.60
H-Bond Donors ≤ 50
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-(N-(3-fluorophenyl)anilino)acetate?
The IUPAC name of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-(N-(3-fluorophenyl)anilino)acetate (CID 91550212) is [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-(N-(3-fluorophenyl)anilino)acetate.
What is the SMILES notation for [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-(N-(3-fluorophenyl)anilino)acetate?
The canonical SMILES for [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-(N-(3-fluorophenyl)anilino)acetate is O=C(CN(c1ccccc1)c1cccc(F)c1)O[C@H]1CN2CCC1CC2.
What is the InChIKey of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-(N-(3-fluorophenyl)anilino)acetate?
The InChIKey is DQWFIOBOUGQCFY-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H23FN2O2/c22-17-5-4-8-19(13-17)24(18-6-2-1-3-7-18)15-21(25)26-20-14-23-11-9-16(20)10-12-23/h1-8,13,16,20H,9-12,14-15H2/t20-/m0/s1.
What are the key properties of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-(N-(3-fluorophenyl)anilino)acetate?
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-(N-(3-fluorophenyl)anilino)acetate has a molecular weight of 354.42 g/mol, XLogP of 3.60, 5 rotatable bonds, 0 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-(N-(3-fluorophenyl)anilino)acetate is sourced from PubChem (CID 91550212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).