[(6S)-6-fluoro-5-oxo-2-azabicyclo[2.2.2]octan-2-yl]-methylborinic acid

C8H13BFNO2 — CID 167369282

IUPAC[(6S)-6-fluoro-5-oxo-2-azabicyclo[2.2.2]octan-2-yl]-methylborinic acid
SMILESCB(O)N1CC2CCC1[C@H](F)C2=O
InChIInChI=1S/C8H13BFNO2/c1-9(13)11-4-5-2-3-6(11)7(10)8(5)12/h5-7,13H,2-4H2,1H3/t5?,6?,7-/m0/s1
InChIKeyWXWJKOLRCIVJQO-AHXFUIDQSA-N
MW185.01 g/mol
LogP0.10
Rot. Bonds1

About [(6S)-6-fluoro-5-oxo-2-azabicyclo[2.2.2]octan-2-yl]-methylborinic acid

[(6S)-6-fluoro-5-oxo-2-azabicyclo[2.2.2]octan-2-yl]-methylborinic acid (PubChem CID 167369282) has the molecular formula C8H13BFNO2 and a molecular weight of 185.01 g/mol. Its IUPAC name is [(6S)-6-fluoro-5-oxo-2-azabicyclo[2.2.2]octan-2-yl]-methylborinic acid.

Molecular Properties

Compound Name[(6S)-6-fluoro-5-oxo-2-azabicyclo[2.2.2]octan-2-yl]-methylborinic acid
PubChem CID167369282
Molecular FormulaC8H13BFNO2
Molecular Weight185.01 g/mol
Exact Mass185.10
IUPAC Name[(6S)-6-fluoro-5-oxo-2-azabicyclo[2.2.2]octan-2-yl]-methylborinic acid
SMILESCB(O)N1CC2CCC1[C@H](F)C2=O
InChIInChI=1S/C8H13BFNO2/c1-9(13)11-4-5-2-3-6(11)7(10)8(5)12/h5-7,13H,2-4H2,1H3/t5?,6?,7-/m0/s1
InChIKeyWXWJKOLRCIVJQO-AHXFUIDQSA-N
XLogP0.10
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.01
LogP ≤ 50.10
H-Bond Donors ≤ 51
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 [(6S)-6-fluoro-5-oxo-2-azabicyclo[2.2.2]octan-2-yl]-methylborinic acid?
The IUPAC name of [(6S)-6-fluoro-5-oxo-2-azabicyclo[2.2.2]octan-2-yl]-methylborinic acid (CID 167369282) is [(6S)-6-fluoro-5-oxo-2-azabicyclo[2.2.2]octan-2-yl]-methylborinic acid.
What is the SMILES notation for [(6S)-6-fluoro-5-oxo-2-azabicyclo[2.2.2]octan-2-yl]-methylborinic acid?
The canonical SMILES for [(6S)-6-fluoro-5-oxo-2-azabicyclo[2.2.2]octan-2-yl]-methylborinic acid is CB(O)N1CC2CCC1[C@H](F)C2=O.
What is the InChIKey of [(6S)-6-fluoro-5-oxo-2-azabicyclo[2.2.2]octan-2-yl]-methylborinic acid?
The InChIKey is WXWJKOLRCIVJQO-AHXFUIDQSA-N. The full InChI is InChI=1S/C8H13BFNO2/c1-9(13)11-4-5-2-3-6(11)7(10)8(5)12/h5-7,13H,2-4H2,1H3/t5?,6?,7-/m0/s1.
What are the key properties of [(6S)-6-fluoro-5-oxo-2-azabicyclo[2.2.2]octan-2-yl]-methylborinic acid?
[(6S)-6-fluoro-5-oxo-2-azabicyclo[2.2.2]octan-2-yl]-methylborinic acid has a molecular weight of 185.01 g/mol, XLogP of 0.10, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(6S)-6-fluoro-5-oxo-2-azabicyclo[2.2.2]octan-2-yl]-methylborinic acid is sourced from PubChem (CID 167369282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).