2-(8-oxabicyclo[3.2.1]oct-2-en-3-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine

C18H24BNO3 — CID 171972793

IUPAC2-(8-oxabicyclo[3.2.1]oct-2-en-3-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
SMILESCC1(C)OB(c2ccc(C3=CC4CCC(C3)O4)nc2)OC1(C)C
InChIInChI=1S/C18H24BNO3/c1-17(2)18(3,4)23-19(22-17)13-5-8-16(20-11-13)12-9-14-6-7-15(10-12)21-14/h5,8-9,11,14-15H,6-7,10H2,1-4H3
InChIKeyNCBREGUISYUICV-UHFFFAOYSA-N
MW313.21 g/mol
LogP2.72
Rot. Bonds2

About 2-(8-oxabicyclo[3.2.1]oct-2-en-3-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine

2-(8-oxabicyclo[3.2.1]oct-2-en-3-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine (PubChem CID 171972793) has the molecular formula C18H24BNO3 and a molecular weight of 313.21 g/mol. Its IUPAC name is 2-(8-oxabicyclo[3.2.1]oct-2-en-3-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine.

Molecular Properties

Compound Name2-(8-oxabicyclo[3.2.1]oct-2-en-3-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
PubChem CID171972793
Molecular FormulaC18H24BNO3
Molecular Weight313.21 g/mol
Exact Mass313.18
IUPAC Name2-(8-oxabicyclo[3.2.1]oct-2-en-3-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
SMILESCC1(C)OB(c2ccc(C3=CC4CCC(C3)O4)nc2)OC1(C)C
InChIInChI=1S/C18H24BNO3/c1-17(2)18(3,4)23-19(22-17)13-5-8-16(20-11-13)12-9-14-6-7-15(10-12)21-14/h5,8-9,11,14-15H,6-7,10H2,1-4H3
InChIKeyNCBREGUISYUICV-UHFFFAOYSA-N
XLogP2.72
TPSA40.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.21
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(8-oxabicyclo[3.2.1]oct-2-en-3-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
CID 171972792
8-methyl-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-8-azabicyclo[3.2.1]oct-2-ene
CID 171971785
2-(4,4-dimethylcyclopenten-1-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
CID 140838308
5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(4-tricyclo[6.2.2.02,7]dodeca-2(7),3,5-trienyl)pyridine
CID 140838775
2-(4-tert-butylphenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
CID 140838563
2-cyclopropyl-5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine
CID 176676479
2-[10-(4-phenylphenyl)anthracen-9-yl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
CID 142353452
N-methyl-N-(oxan-4-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine
CID 71113316
2-piperidin-2-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
CID 76848408
2-pyridin-3-yl-5-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]pyridine
CID 90182370
5-bromo-2-phenylpyridine;2-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
CID 159971290
2-methylsulfanyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
CID 44755191

Frequently Asked Questions

What is the IUPAC name of 2-(8-oxabicyclo[3.2.1]oct-2-en-3-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?
The IUPAC name of 2-(8-oxabicyclo[3.2.1]oct-2-en-3-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine (CID 171972793) is 2-(8-oxabicyclo[3.2.1]oct-2-en-3-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine.
What is the SMILES notation for 2-(8-oxabicyclo[3.2.1]oct-2-en-3-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?
The canonical SMILES for 2-(8-oxabicyclo[3.2.1]oct-2-en-3-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine is CC1(C)OB(c2ccc(C3=CC4CCC(C3)O4)nc2)OC1(C)C.
What is the InChIKey of 2-(8-oxabicyclo[3.2.1]oct-2-en-3-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?
The InChIKey is NCBREGUISYUICV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24BNO3/c1-17(2)18(3,4)23-19(22-17)13-5-8-16(20-11-13)12-9-14-6-7-15(10-12)21-14/h5,8-9,11,14-15H,6-7,10H2,1-4H3.
What are the key properties of 2-(8-oxabicyclo[3.2.1]oct-2-en-3-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?
2-(8-oxabicyclo[3.2.1]oct-2-en-3-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine has a molecular weight of 313.21 g/mol, XLogP of 2.72, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(8-oxabicyclo[3.2.1]oct-2-en-3-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine is sourced from PubChem (CID 171972793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).