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

C8H15BFNO2 — CID 167369944

IUPAC[(5S,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-GHNGIAPOSA-N
MW187.02 g/mol
LogP-0.11
Rot. Bonds1

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

[(5S,6S)-6-fluoro-5-hydroxy-2-azabicyclo[2.2.2]octan-2-yl]-methylborinic acid (PubChem CID 167369944) has the molecular formula C8H15BFNO2 and a molecular weight of 187.02 g/mol. Its IUPAC name is [(5S,6S)-6-fluoro-5-hydroxy-2-azabicyclo[2.2.2]octan-2-yl]-methylborinic acid.

Molecular Properties

Compound Name[(5S,6S)-6-fluoro-5-hydroxy-2-azabicyclo[2.2.2]octan-2-yl]-methylborinic acid
PubChem CID167369944
Molecular FormulaC8H15BFNO2
Molecular Weight187.02 g/mol
Exact Mass187.12
IUPAC Name[(5S,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-GHNGIAPOSA-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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Related Compounds

[(5R,6S)-6-fluoro-5-hydroxy-2-azabicyclo[2.2.2]octan-2-yl]-methylborinic acid
CID 167369711
2-(2,2,2-Trifluoroethyl)-2-azabicyclo[2.2.2]octan-5-ol
CID 117050342
(1S,4S,5S)-2-methyl-2-azabicyclo[2.2.2]octan-5-ol
CID 102096557
2-Methyl-2-azabicyclo[2.2.2]octan-5-ol
CID 14762842
(1S,4S,5R)-2-methyl-2-azabicyclo[2.2.2]octan-5-ol
CID 14762843
(1R,4R,5R)-2-methyl-2-azabicyclo[2.2.2]octan-5-ol
CID 21629482
(5-Hydroxy-2-azabicyclo[2.2.2]octan-2-yl)-methylborinic acid
CID 58695915
2-Ethyl-2-azabicyclo[2.2.2]octan-5-ol
CID 117050321
CID 167369783
CID 167369783
CID 167370025
CID 167370025
CID 167370149
CID 167370149
2-Iodo-2-azabicyclo[2.2.2]octan-5-ol
CID 169698870

Frequently Asked Questions

What is the IUPAC name of [(5S,6S)-6-fluoro-5-hydroxy-2-azabicyclo[2.2.2]octan-2-yl]-methylborinic acid?
The IUPAC name of [(5S,6S)-6-fluoro-5-hydroxy-2-azabicyclo[2.2.2]octan-2-yl]-methylborinic acid (CID 167369944) is [(5S,6S)-6-fluoro-5-hydroxy-2-azabicyclo[2.2.2]octan-2-yl]-methylborinic acid.
What is the SMILES notation for [(5S,6S)-6-fluoro-5-hydroxy-2-azabicyclo[2.2.2]octan-2-yl]-methylborinic acid?
The canonical SMILES for [(5S,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 [(5S,6S)-6-fluoro-5-hydroxy-2-azabicyclo[2.2.2]octan-2-yl]-methylborinic acid?
The InChIKey is OQFVBOINNIQWTB-GHNGIAPOSA-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 [(5S,6S)-6-fluoro-5-hydroxy-2-azabicyclo[2.2.2]octan-2-yl]-methylborinic acid?
[(5S,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 [(5S,6S)-6-fluoro-5-hydroxy-2-azabicyclo[2.2.2]octan-2-yl]-methylborinic acid is sourced from PubChem (CID 167369944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).