methyl-[(1R)-5-oxo-2-azabicyclo[2.2.2]octan-2-yl]borinic acid

C8H14BNO2 — CID 167370097

IUPACmethyl-[(1R)-5-oxo-2-azabicyclo[2.2.2]octan-2-yl]borinic acid
SMILESCB(O)N1CC2CC[C@@H]1CC2=O
InChIInChI=1S/C8H14BNO2/c1-9(12)10-5-6-2-3-7(10)4-8(6)11/h6-7,12H,2-5H2,1H3/t6?,7-/m1/s1
InChIKeySPHYIBAHQNQUDY-COBSHVIPSA-N
MW167.02 g/mol
LogP0.15
Rot. Bonds1

About methyl-[(1R)-5-oxo-2-azabicyclo[2.2.2]octan-2-yl]borinic acid

methyl-[(1R)-5-oxo-2-azabicyclo[2.2.2]octan-2-yl]borinic acid (PubChem CID 167370097) has the molecular formula C8H14BNO2 and a molecular weight of 167.02 g/mol. Its IUPAC name is methyl-[(1R)-5-oxo-2-azabicyclo[2.2.2]octan-2-yl]borinic acid.

Molecular Properties

Compound Namemethyl-[(1R)-5-oxo-2-azabicyclo[2.2.2]octan-2-yl]borinic acid
PubChem CID167370097
Molecular FormulaC8H14BNO2
Molecular Weight167.02 g/mol
Exact Mass167.11
IUPAC Namemethyl-[(1R)-5-oxo-2-azabicyclo[2.2.2]octan-2-yl]borinic acid
SMILESCB(O)N1CC2CC[C@@H]1CC2=O
InChIInChI=1S/C8H14BNO2/c1-9(12)10-5-6-2-3-7(10)4-8(6)11/h6-7,12H,2-5H2,1H3/t6?,7-/m1/s1
InChIKeySPHYIBAHQNQUDY-COBSHVIPSA-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-[(1R)-5-oxo-2-azabicyclo[2.2.2]octan-2-yl]borinic acid?
The IUPAC name of methyl-[(1R)-5-oxo-2-azabicyclo[2.2.2]octan-2-yl]borinic acid (CID 167370097) is methyl-[(1R)-5-oxo-2-azabicyclo[2.2.2]octan-2-yl]borinic acid.
What is the SMILES notation for methyl-[(1R)-5-oxo-2-azabicyclo[2.2.2]octan-2-yl]borinic acid?
The canonical SMILES for methyl-[(1R)-5-oxo-2-azabicyclo[2.2.2]octan-2-yl]borinic acid is CB(O)N1CC2CC[C@@H]1CC2=O.
What is the InChIKey of methyl-[(1R)-5-oxo-2-azabicyclo[2.2.2]octan-2-yl]borinic acid?
The InChIKey is SPHYIBAHQNQUDY-COBSHVIPSA-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/t6?,7-/m1/s1.
What are the key properties of methyl-[(1R)-5-oxo-2-azabicyclo[2.2.2]octan-2-yl]borinic acid?
methyl-[(1R)-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-[(1R)-5-oxo-2-azabicyclo[2.2.2]octan-2-yl]borinic acid is sourced from PubChem (CID 167370097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).