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

C8H15BFNO2 — CID 167369711

IUPAC[(5R,6S)-6-fluoro-5-hydroxy-2-azabicyclo[2.2.2]octan-2-yl]-methylborinic acid
SMILESCB(O)N1CC2CCC1[C@H](F)[C@@H]2O
InChIInChI=1S/C8H15BFNO2/c1-9(13)11-4-5-2-3-6(11)7(10)8(5)12/h5-8,12-13H,2-4H2,1H3/t5?,6?,7-,8+/m0/s1
InChIKeyOQFVBOINNIQWTB-RLXKETGRSA-N
MW187.02 g/mol
LogP-0.11
Rot. Bonds1

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

[(5R,6S)-6-fluoro-5-hydroxy-2-azabicyclo[2.2.2]octan-2-yl]-methylborinic acid (PubChem CID 167369711) has the molecular formula C8H15BFNO2 and a molecular weight of 187.02 g/mol. Its IUPAC name is [(5R,6S)-6-fluoro-5-hydroxy-2-azabicyclo[2.2.2]octan-2-yl]-methylborinic acid.

Molecular Properties

Compound Name[(5R,6S)-6-fluoro-5-hydroxy-2-azabicyclo[2.2.2]octan-2-yl]-methylborinic acid
PubChem CID167369711
Molecular FormulaC8H15BFNO2
Molecular Weight187.02 g/mol
Exact Mass187.12
IUPAC Name[(5R,6S)-6-fluoro-5-hydroxy-2-azabicyclo[2.2.2]octan-2-yl]-methylborinic acid
SMILESCB(O)N1CC2CCC1[C@H](F)[C@@H]2O
InChIInChI=1S/C8H15BFNO2/c1-9(13)11-4-5-2-3-6(11)7(10)8(5)12/h5-8,12-13H,2-4H2,1H3/t5?,6?,7-,8+/m0/s1
InChIKeyOQFVBOINNIQWTB-RLXKETGRSA-N
XLogP-0.11
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.02
LogP ≤ 5-0.11
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 [(5R,6S)-6-fluoro-5-hydroxy-2-azabicyclo[2.2.2]octan-2-yl]-methylborinic acid?
The IUPAC name of [(5R,6S)-6-fluoro-5-hydroxy-2-azabicyclo[2.2.2]octan-2-yl]-methylborinic acid (CID 167369711) is [(5R,6S)-6-fluoro-5-hydroxy-2-azabicyclo[2.2.2]octan-2-yl]-methylborinic acid.
What is the SMILES notation for [(5R,6S)-6-fluoro-5-hydroxy-2-azabicyclo[2.2.2]octan-2-yl]-methylborinic acid?
The canonical SMILES for [(5R,6S)-6-fluoro-5-hydroxy-2-azabicyclo[2.2.2]octan-2-yl]-methylborinic acid is CB(O)N1CC2CCC1[C@H](F)[C@@H]2O.
What is the InChIKey of [(5R,6S)-6-fluoro-5-hydroxy-2-azabicyclo[2.2.2]octan-2-yl]-methylborinic acid?
The InChIKey is OQFVBOINNIQWTB-RLXKETGRSA-N. The full InChI is InChI=1S/C8H15BFNO2/c1-9(13)11-4-5-2-3-6(11)7(10)8(5)12/h5-8,12-13H,2-4H2,1H3/t5?,6?,7-,8+/m0/s1.
What are the key properties of [(5R,6S)-6-fluoro-5-hydroxy-2-azabicyclo[2.2.2]octan-2-yl]-methylborinic acid?
[(5R,6S)-6-fluoro-5-hydroxy-2-azabicyclo[2.2.2]octan-2-yl]-methylborinic acid has a molecular weight of 187.02 g/mol, XLogP of -0.11, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(5R,6S)-6-fluoro-5-hydroxy-2-azabicyclo[2.2.2]octan-2-yl]-methylborinic acid is sourced from PubChem (CID 167369711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).