[4-(2-azabicyclo[2.2.1]heptan-2-ylmethyl)-3-fluorophenyl]boronic acid

C13H17BFNO2 — CID 54980588

IUPAC[4-(2-azabicyclo[2.2.1]heptan-2-ylmethyl)-3-fluorophenyl]boronic acid
SMILESOB(O)c1ccc(CN2CC3CCC2C3)c(F)c1
InChIInChI=1S/C13H17BFNO2/c15-13-6-11(14(17)18)3-2-10(13)8-16-7-9-1-4-12(16)5-9/h2-3,6,9,12,17-18H,1,4-5,7-8H2
InChIKeyOJGQEGBZLYOFDB-UHFFFAOYSA-N
MW249.09 g/mol
LogP0.49
Rot. Bonds3

About [4-(2-azabicyclo[2.2.1]heptan-2-ylmethyl)-3-fluorophenyl]boronic acid

[4-(2-azabicyclo[2.2.1]heptan-2-ylmethyl)-3-fluorophenyl]boronic acid (PubChem CID 54980588) has the molecular formula C13H17BFNO2 and a molecular weight of 249.09 g/mol. Its IUPAC name is [4-(2-azabicyclo[2.2.1]heptan-2-ylmethyl)-3-fluorophenyl]boronic acid.

Molecular Properties

Compound Name[4-(2-azabicyclo[2.2.1]heptan-2-ylmethyl)-3-fluorophenyl]boronic acid
PubChem CID54980588
Molecular FormulaC13H17BFNO2
Molecular Weight249.09 g/mol
Exact Mass249.13
IUPAC Name[4-(2-azabicyclo[2.2.1]heptan-2-ylmethyl)-3-fluorophenyl]boronic acid
SMILESOB(O)c1ccc(CN2CC3CCC2C3)c(F)c1
InChIInChI=1S/C13H17BFNO2/c15-13-6-11(14(17)18)3-2-10(13)8-16-7-9-1-4-12(16)5-9/h2-3,6,9,12,17-18H,1,4-5,7-8H2
InChIKeyOJGQEGBZLYOFDB-UHFFFAOYSA-N
XLogP0.49
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.09
LogP ≤ 50.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-(2-azabicyclo[2.2.1]heptan-2-ylmethyl)-3-fluorophenyl]boronic acid?
The IUPAC name of [4-(2-azabicyclo[2.2.1]heptan-2-ylmethyl)-3-fluorophenyl]boronic acid (CID 54980588) is [4-(2-azabicyclo[2.2.1]heptan-2-ylmethyl)-3-fluorophenyl]boronic acid.
What is the SMILES notation for [4-(2-azabicyclo[2.2.1]heptan-2-ylmethyl)-3-fluorophenyl]boronic acid?
The canonical SMILES for [4-(2-azabicyclo[2.2.1]heptan-2-ylmethyl)-3-fluorophenyl]boronic acid is OB(O)c1ccc(CN2CC3CCC2C3)c(F)c1.
What is the InChIKey of [4-(2-azabicyclo[2.2.1]heptan-2-ylmethyl)-3-fluorophenyl]boronic acid?
The InChIKey is OJGQEGBZLYOFDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BFNO2/c15-13-6-11(14(17)18)3-2-10(13)8-16-7-9-1-4-12(16)5-9/h2-3,6,9,12,17-18H,1,4-5,7-8H2.
What are the key properties of [4-(2-azabicyclo[2.2.1]heptan-2-ylmethyl)-3-fluorophenyl]boronic acid?
[4-(2-azabicyclo[2.2.1]heptan-2-ylmethyl)-3-fluorophenyl]boronic acid has a molecular weight of 249.09 g/mol, XLogP of 0.49, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-azabicyclo[2.2.1]heptan-2-ylmethyl)-3-fluorophenyl]boronic acid is sourced from PubChem (CID 54980588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).