[(2S)-2-fluoro-3-methylimino-9-azabicyclo[3.3.1]nonan-9-yl]-methylborinic acid

C10H18BFN2O — CID 167369066

IUPAC[(2S)-2-fluoro-3-methylimino-9-azabicyclo[3.3.1]nonan-9-yl]-methylborinic acid
SMILESC/N=C1\CC2CCCC([C@@H]1F)N2B(C)O
InChIInChI=1S/C10H18BFN2O/c1-11(15)14-7-4-3-5-9(14)10(12)8(6-7)13-2/h7,9-10,15H,3-6H2,1-2H3/b13-8+/t7?,9?,10-/m1/s1
InChIKeyRVGNDFZISGKJGG-JRYOAMKZSA-N
MW212.08 g/mol
LogP1.13
Rot. Bonds1

About [(2S)-2-fluoro-3-methylimino-9-azabicyclo[3.3.1]nonan-9-yl]-methylborinic acid

[(2S)-2-fluoro-3-methylimino-9-azabicyclo[3.3.1]nonan-9-yl]-methylborinic acid (PubChem CID 167369066) has the molecular formula C10H18BFN2O and a molecular weight of 212.08 g/mol. Its IUPAC name is [(2S)-2-fluoro-3-methylimino-9-azabicyclo[3.3.1]nonan-9-yl]-methylborinic acid.

Molecular Properties

Compound Name[(2S)-2-fluoro-3-methylimino-9-azabicyclo[3.3.1]nonan-9-yl]-methylborinic acid
PubChem CID167369066
Molecular FormulaC10H18BFN2O
Molecular Weight212.08 g/mol
Exact Mass212.15
IUPAC Name[(2S)-2-fluoro-3-methylimino-9-azabicyclo[3.3.1]nonan-9-yl]-methylborinic acid
SMILESC/N=C1\CC2CCCC([C@@H]1F)N2B(C)O
InChIInChI=1S/C10H18BFN2O/c1-11(15)14-7-4-3-5-9(14)10(12)8(6-7)13-2/h7,9-10,15H,3-6H2,1-2H3/b13-8+/t7?,9?,10-/m1/s1
InChIKeyRVGNDFZISGKJGG-JRYOAMKZSA-N
XLogP1.13
TPSA35.83 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.08
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2S)-2-fluoro-3-methylimino-9-azabicyclo[3.3.1]nonan-9-yl]-methylborinic acid?
The IUPAC name of [(2S)-2-fluoro-3-methylimino-9-azabicyclo[3.3.1]nonan-9-yl]-methylborinic acid (CID 167369066) is [(2S)-2-fluoro-3-methylimino-9-azabicyclo[3.3.1]nonan-9-yl]-methylborinic acid.
What is the SMILES notation for [(2S)-2-fluoro-3-methylimino-9-azabicyclo[3.3.1]nonan-9-yl]-methylborinic acid?
The canonical SMILES for [(2S)-2-fluoro-3-methylimino-9-azabicyclo[3.3.1]nonan-9-yl]-methylborinic acid is C/N=C1\CC2CCCC([C@@H]1F)N2B(C)O.
What is the InChIKey of [(2S)-2-fluoro-3-methylimino-9-azabicyclo[3.3.1]nonan-9-yl]-methylborinic acid?
The InChIKey is RVGNDFZISGKJGG-JRYOAMKZSA-N. The full InChI is InChI=1S/C10H18BFN2O/c1-11(15)14-7-4-3-5-9(14)10(12)8(6-7)13-2/h7,9-10,15H,3-6H2,1-2H3/b13-8+/t7?,9?,10-/m1/s1.
What are the key properties of [(2S)-2-fluoro-3-methylimino-9-azabicyclo[3.3.1]nonan-9-yl]-methylborinic acid?
[(2S)-2-fluoro-3-methylimino-9-azabicyclo[3.3.1]nonan-9-yl]-methylborinic acid has a molecular weight of 212.08 g/mol, XLogP of 1.13, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-fluoro-3-methylimino-9-azabicyclo[3.3.1]nonan-9-yl]-methylborinic acid is sourced from PubChem (CID 167369066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).