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

C8H16BFN2O — CID 167370040

IUPAC[(5R,6S)-5-amino-6-fluoro-2-azabicyclo[2.2.2]octan-2-yl]-methylborinic acid
SMILESCB(O)N1CC2CCC1[C@@H](F)[C@@H]2N
InChIInChI=1S/C8H16BFN2O/c1-9(13)12-4-5-2-3-6(12)7(10)8(5)11/h5-8,13H,2-4,11H2,1H3/t5?,6?,7-,8-/m1/s1
InChIKeyZMOHXRNBHSZYMT-DWYQZRHDSA-N
MW186.04 g/mol
LogP-0.14
Rot. Bonds1

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

[(5R,6S)-5-amino-6-fluoro-2-azabicyclo[2.2.2]octan-2-yl]-methylborinic acid (PubChem CID 167370040) has the molecular formula C8H16BFN2O and a molecular weight of 186.04 g/mol. Its IUPAC name is [(5R,6S)-5-amino-6-fluoro-2-azabicyclo[2.2.2]octan-2-yl]-methylborinic acid.

Molecular Properties

Compound Name[(5R,6S)-5-amino-6-fluoro-2-azabicyclo[2.2.2]octan-2-yl]-methylborinic acid
PubChem CID167370040
Molecular FormulaC8H16BFN2O
Molecular Weight186.04 g/mol
Exact Mass186.13
IUPAC Name[(5R,6S)-5-amino-6-fluoro-2-azabicyclo[2.2.2]octan-2-yl]-methylborinic acid
SMILESCB(O)N1CC2CCC1[C@@H](F)[C@@H]2N
InChIInChI=1S/C8H16BFN2O/c1-9(13)12-4-5-2-3-6(12)7(10)8(5)11/h5-8,13H,2-4,11H2,1H3/t5?,6?,7-,8-/m1/s1
InChIKeyZMOHXRNBHSZYMT-DWYQZRHDSA-N
XLogP-0.14
TPSA49.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.04
LogP ≤ 5-0.14
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

(3-aminopyrrolidin-1-yl)-methylborinic acid
CID 21035713
[(2S,3S)-2-fluoro-3-(methylamino)-8-azabicyclo[3.2.1]octan-8-yl]-methylborinic acid
CID 167368971
methyl-(2-methylpyrrolidin-1-yl)borinic acid
CID 158759430
ethane;methane;3-methyl-3-azabicyclo[3.2.1]octan-8-amine
CID 177136991
tert-butyl (1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 95396702
[(5S,6S)-6-fluoro-5-[6-[4-imidazol-1-yl-2-(methoxymethoxy)phenyl]pyridazin-3-yl]oxy-2-azabicyclo[2.2.1]heptan-2-yl]-methylborinic acid
CID 167369782
(1R,5R)-3-propan-2-yl-3-azabicyclo[3.2.1]octan-8-amine
CID 98053858
tert-butyl 6-amino-5-hydroxy-2-azabicyclo[2.2.2]octane-2-carboxylate
CID 146675381
(1S,5S)-3-methyl-3-azabicyclo[3.3.1]nonan-9-amine
CID 98086940
(1R,5S)-3-methylidenealumanyl-3-azabicyclo[3.2.1]octan-8-amine
CID 163853730
1-[(1S,4S,7S)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-2-(5-methyl-1,4-thiazepan-4-yl)ethane-1,2-dione
CID 166303560
methyl-(5-oxo-2-azabicyclo[2.2.2]octan-2-yl)borinic acid
CID 23542378

Frequently Asked Questions

What is the IUPAC name of [(5R,6S)-5-amino-6-fluoro-2-azabicyclo[2.2.2]octan-2-yl]-methylborinic acid?
The IUPAC name of [(5R,6S)-5-amino-6-fluoro-2-azabicyclo[2.2.2]octan-2-yl]-methylborinic acid (CID 167370040) is [(5R,6S)-5-amino-6-fluoro-2-azabicyclo[2.2.2]octan-2-yl]-methylborinic acid.
What is the SMILES notation for [(5R,6S)-5-amino-6-fluoro-2-azabicyclo[2.2.2]octan-2-yl]-methylborinic acid?
The canonical SMILES for [(5R,6S)-5-amino-6-fluoro-2-azabicyclo[2.2.2]octan-2-yl]-methylborinic acid is CB(O)N1CC2CCC1[C@@H](F)[C@@H]2N.
What is the InChIKey of [(5R,6S)-5-amino-6-fluoro-2-azabicyclo[2.2.2]octan-2-yl]-methylborinic acid?
The InChIKey is ZMOHXRNBHSZYMT-DWYQZRHDSA-N. The full InChI is InChI=1S/C8H16BFN2O/c1-9(13)12-4-5-2-3-6(12)7(10)8(5)11/h5-8,13H,2-4,11H2,1H3/t5?,6?,7-,8-/m1/s1.
What are the key properties of [(5R,6S)-5-amino-6-fluoro-2-azabicyclo[2.2.2]octan-2-yl]-methylborinic acid?
[(5R,6S)-5-amino-6-fluoro-2-azabicyclo[2.2.2]octan-2-yl]-methylborinic acid has a molecular weight of 186.04 g/mol, XLogP of -0.14, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(5R,6S)-5-amino-6-fluoro-2-azabicyclo[2.2.2]octan-2-yl]-methylborinic acid is sourced from PubChem (CID 167370040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).