[(1S,2R,3S)-3-ethynyl-2-fluoro-9-azabicyclo[3.3.1]nonan-9-yl]-methylborinic acid

C11H17BFNO — CID 174090804

IUPAC[(1S,2R,3S)-3-ethynyl-2-fluoro-9-azabicyclo[3.3.1]nonan-9-yl]-methylborinic acid
SMILESC#C[C@@H]1CC2CCC[C@@H]([C@@H]1F)N2B(C)O
InChIInChI=1S/C11H17BFNO/c1-3-8-7-9-5-4-6-10(11(8)13)14(9)12(2)15/h1,8-11,15H,4-7H2,2H3/t8-,9?,10+,11-/m1/s1
InChIKeyOBLPLBQZHWOOAJ-TVTJGUELSA-N
MW209.07 g/mol
LogP1.31
Rot. Bonds1

About [(1S,2R,3S)-3-ethynyl-2-fluoro-9-azabicyclo[3.3.1]nonan-9-yl]-methylborinic acid

[(1S,2R,3S)-3-ethynyl-2-fluoro-9-azabicyclo[3.3.1]nonan-9-yl]-methylborinic acid (PubChem CID 174090804) has the molecular formula C11H17BFNO and a molecular weight of 209.07 g/mol. Its IUPAC name is [(1S,2R,3S)-3-ethynyl-2-fluoro-9-azabicyclo[3.3.1]nonan-9-yl]-methylborinic acid.

Molecular Properties

Compound Name[(1S,2R,3S)-3-ethynyl-2-fluoro-9-azabicyclo[3.3.1]nonan-9-yl]-methylborinic acid
PubChem CID174090804
Molecular FormulaC11H17BFNO
Molecular Weight209.07 g/mol
Exact Mass209.14
IUPAC Name[(1S,2R,3S)-3-ethynyl-2-fluoro-9-azabicyclo[3.3.1]nonan-9-yl]-methylborinic acid
SMILESC#C[C@@H]1CC2CCC[C@@H]([C@@H]1F)N2B(C)O
InChIInChI=1S/C11H17BFNO/c1-3-8-7-9-5-4-6-10(11(8)13)14(9)12(2)15/h1,8-11,15H,4-7H2,2H3/t8-,9?,10+,11-/m1/s1
InChIKeyOBLPLBQZHWOOAJ-TVTJGUELSA-N
XLogP1.31
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.07
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[(2S,3S)-2-fluoro-3-(methylamino)-8-azabicyclo[3.2.1]octan-8-yl]-methylborinic acid
CID 167368971
[(2S)-2-fluoro-3-methylimino-9-azabicyclo[3.3.1]nonan-9-yl]-methylborinic acid
CID 167369066
[(2R,3S,5R)-3-(3-chloro-6H-pyrano[3,2-c]pyridazin-8-yl)-2-fluoro-9-azabicyclo[3.3.1]nonan-9-yl]-methylborinic acid
CID 174090810
[(2S,3R)-3-[benzyl(methyl)amino]-2-fluoro-8-azabicyclo[3.2.1]octan-8-yl]-methylborinic acid
CID 167368996
[(2R,3S)-2-fluoro-3-[6-[4-imidazol-1-yl-2-(methoxymethoxy)phenyl]pyridazin-3-yl]oxy-9-azabicyclo[3.3.1]nonan-9-yl]-methylborinic acid
CID 167360740
(2,6-dimethylpiperidin-1-yl)-dimethylborane
CID 169243459
(3S)-2-[hydroxy(methyl)boranyl]-2-azabicyclo[2.2.1]heptane-3-carboxylic acid
CID 59074761
2-fluoro-3-(methylamino)-9-azabicyclo[3.3.1]nonane-9-carboxylic acid
CID 155047508
ethyl 2-ethynyl-7-azabicyclo[2.2.1]heptane-7-carboxylate
CID 87901165
4,4-difluoro-10-methyl-10-azabicyclo[4.3.1]decan-3-ol
CID 171936927
[(1R,5R)-3-benzoyloxy-8-azabicyclo[3.2.1]octan-8-yl]-methylborinic acid
CID 58035468
cis-(1S,2R)-2-ethynylcyclohexan-1-ol
CID 11469076

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,3S)-3-ethynyl-2-fluoro-9-azabicyclo[3.3.1]nonan-9-yl]-methylborinic acid?
The IUPAC name of [(1S,2R,3S)-3-ethynyl-2-fluoro-9-azabicyclo[3.3.1]nonan-9-yl]-methylborinic acid (CID 174090804) is [(1S,2R,3S)-3-ethynyl-2-fluoro-9-azabicyclo[3.3.1]nonan-9-yl]-methylborinic acid.
What is the SMILES notation for [(1S,2R,3S)-3-ethynyl-2-fluoro-9-azabicyclo[3.3.1]nonan-9-yl]-methylborinic acid?
The canonical SMILES for [(1S,2R,3S)-3-ethynyl-2-fluoro-9-azabicyclo[3.3.1]nonan-9-yl]-methylborinic acid is C#C[C@@H]1CC2CCC[C@@H]([C@@H]1F)N2B(C)O.
What is the InChIKey of [(1S,2R,3S)-3-ethynyl-2-fluoro-9-azabicyclo[3.3.1]nonan-9-yl]-methylborinic acid?
The InChIKey is OBLPLBQZHWOOAJ-TVTJGUELSA-N. The full InChI is InChI=1S/C11H17BFNO/c1-3-8-7-9-5-4-6-10(11(8)13)14(9)12(2)15/h1,8-11,15H,4-7H2,2H3/t8-,9?,10+,11-/m1/s1.
What are the key properties of [(1S,2R,3S)-3-ethynyl-2-fluoro-9-azabicyclo[3.3.1]nonan-9-yl]-methylborinic acid?
[(1S,2R,3S)-3-ethynyl-2-fluoro-9-azabicyclo[3.3.1]nonan-9-yl]-methylborinic acid has a molecular weight of 209.07 g/mol, XLogP of 1.31, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,3S)-3-ethynyl-2-fluoro-9-azabicyclo[3.3.1]nonan-9-yl]-methylborinic acid is sourced from PubChem (CID 174090804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).