(5-hydroxy-2-azabicyclo[2.2.2]octan-2-yl)-methylborinic acid

C8H16BNO2 — CID 58695915

IUPAC(5-hydroxy-2-azabicyclo[2.2.2]octan-2-yl)-methylborinic acid
SMILESCB(O)N1CC2CCC1CC2O
InChIInChI=1S/C8H16BNO2/c1-9(12)10-5-6-2-3-7(10)4-8(6)11/h6-8,11-12H,2-5H2,1H3
InChIKeyVKSRPJQVNDFCOZ-UHFFFAOYSA-N
MW169.03 g/mol
LogP-0.06
Rot. Bonds1

About (5-hydroxy-2-azabicyclo[2.2.2]octan-2-yl)-methylborinic acid

(5-hydroxy-2-azabicyclo[2.2.2]octan-2-yl)-methylborinic acid (PubChem CID 58695915) has the molecular formula C8H16BNO2 and a molecular weight of 169.03 g/mol. Its IUPAC name is (5-hydroxy-2-azabicyclo[2.2.2]octan-2-yl)-methylborinic acid.

Molecular Properties

Compound Name(5-hydroxy-2-azabicyclo[2.2.2]octan-2-yl)-methylborinic acid
PubChem CID58695915
Molecular FormulaC8H16BNO2
Molecular Weight169.03 g/mol
Exact Mass169.13
IUPAC Name(5-hydroxy-2-azabicyclo[2.2.2]octan-2-yl)-methylborinic acid
SMILESCB(O)N1CC2CCC1CC2O
InChIInChI=1S/C8H16BNO2/c1-9(12)10-5-6-2-3-7(10)4-8(6)11/h6-8,11-12H,2-5H2,1H3
InChIKeyVKSRPJQVNDFCOZ-UHFFFAOYSA-N
XLogP-0.06
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.03
LogP ≤ 5-0.06
H-Bond Donors ≤ 52
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 (5-hydroxy-2-azabicyclo[2.2.2]octan-2-yl)-methylborinic acid?
The IUPAC name of (5-hydroxy-2-azabicyclo[2.2.2]octan-2-yl)-methylborinic acid (CID 58695915) is (5-hydroxy-2-azabicyclo[2.2.2]octan-2-yl)-methylborinic acid.
What is the SMILES notation for (5-hydroxy-2-azabicyclo[2.2.2]octan-2-yl)-methylborinic acid?
The canonical SMILES for (5-hydroxy-2-azabicyclo[2.2.2]octan-2-yl)-methylborinic acid is CB(O)N1CC2CCC1CC2O.
What is the InChIKey of (5-hydroxy-2-azabicyclo[2.2.2]octan-2-yl)-methylborinic acid?
The InChIKey is VKSRPJQVNDFCOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16BNO2/c1-9(12)10-5-6-2-3-7(10)4-8(6)11/h6-8,11-12H,2-5H2,1H3.
What are the key properties of (5-hydroxy-2-azabicyclo[2.2.2]octan-2-yl)-methylborinic acid?
(5-hydroxy-2-azabicyclo[2.2.2]octan-2-yl)-methylborinic acid has a molecular weight of 169.03 g/mol, XLogP of -0.06, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-hydroxy-2-azabicyclo[2.2.2]octan-2-yl)-methylborinic acid is sourced from PubChem (CID 58695915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).