methyl-(5-oxo-2-azabicyclo[2.2.2]octan-2-yl)borinic acid

C8H14BNO2 — CID 23542378

IUPACmethyl-(5-oxo-2-azabicyclo[2.2.2]octan-2-yl)borinic acid
SMILESCB(O)N1CC2CCC1CC2=O
InChIInChI=1S/C8H14BNO2/c1-9(12)10-5-6-2-3-7(10)4-8(6)11/h6-7,12H,2-5H2,1H3
InChIKeySPHYIBAHQNQUDY-UHFFFAOYSA-N
MW167.02 g/mol
LogP0.15
Rot. Bonds1

About methyl-(5-oxo-2-azabicyclo[2.2.2]octan-2-yl)borinic acid

methyl-(5-oxo-2-azabicyclo[2.2.2]octan-2-yl)borinic acid (PubChem CID 23542378) has the molecular formula C8H14BNO2 and a molecular weight of 167.02 g/mol. Its IUPAC name is methyl-(5-oxo-2-azabicyclo[2.2.2]octan-2-yl)borinic acid.

Molecular Properties

Compound Namemethyl-(5-oxo-2-azabicyclo[2.2.2]octan-2-yl)borinic acid
PubChem CID23542378
Molecular FormulaC8H14BNO2
Molecular Weight167.02 g/mol
Exact Mass167.11
IUPAC Namemethyl-(5-oxo-2-azabicyclo[2.2.2]octan-2-yl)borinic acid
SMILESCB(O)N1CC2CCC1CC2=O
InChIInChI=1S/C8H14BNO2/c1-9(12)10-5-6-2-3-7(10)4-8(6)11/h6-7,12H,2-5H2,1H3
InChIKeySPHYIBAHQNQUDY-UHFFFAOYSA-N
XLogP0.15
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.02
LogP ≤ 50.15
H-Bond Donors ≤ 51
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 methyl-(5-oxo-2-azabicyclo[2.2.2]octan-2-yl)borinic acid?
The IUPAC name of methyl-(5-oxo-2-azabicyclo[2.2.2]octan-2-yl)borinic acid (CID 23542378) is methyl-(5-oxo-2-azabicyclo[2.2.2]octan-2-yl)borinic acid.
What is the SMILES notation for methyl-(5-oxo-2-azabicyclo[2.2.2]octan-2-yl)borinic acid?
The canonical SMILES for methyl-(5-oxo-2-azabicyclo[2.2.2]octan-2-yl)borinic acid is CB(O)N1CC2CCC1CC2=O.
What is the InChIKey of methyl-(5-oxo-2-azabicyclo[2.2.2]octan-2-yl)borinic acid?
The InChIKey is SPHYIBAHQNQUDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14BNO2/c1-9(12)10-5-6-2-3-7(10)4-8(6)11/h6-7,12H,2-5H2,1H3.
What are the key properties of methyl-(5-oxo-2-azabicyclo[2.2.2]octan-2-yl)borinic acid?
methyl-(5-oxo-2-azabicyclo[2.2.2]octan-2-yl)borinic acid has a molecular weight of 167.02 g/mol, XLogP of 0.15, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl-(5-oxo-2-azabicyclo[2.2.2]octan-2-yl)borinic acid is sourced from PubChem (CID 23542378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).