3-(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 171972792

IUPAC3-(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(c2cncc(C3=CC4CCC(C3)O4)c2)OC1(C)C
InChIInChI=1S/C18H24BNO3/c1-17(2)18(3,4)23-19(22-17)14-7-13(10-20-11-14)12-8-15-5-6-16(9-12)21-15/h7-8,10-11,15-16H,5-6,9H2,1-4H3
InChIKeyDOGHNKWFMYIXSG-UHFFFAOYSA-N
MW313.21 g/mol
LogP2.72
Rot. Bonds2

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

3-(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 171972792) has the molecular formula C18H24BNO3 and a molecular weight of 313.21 g/mol. Its IUPAC name is 3-(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 Name3-(8-oxabicyclo[3.2.1]oct-2-en-3-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
PubChem CID171972792
Molecular FormulaC18H24BNO3
Molecular Weight313.21 g/mol
Exact Mass313.18
IUPAC Name3-(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(c2cncc(C3=CC4CCC(C3)O4)c2)OC1(C)C
InChIInChI=1S/C18H24BNO3/c1-17(2)18(3,4)23-19(22-17)14-7-13(10-20-11-14)12-8-15-5-6-16(9-12)21-15/h7-8,10-11,15-16H,5-6,9H2,1-4H3
InChIKeyDOGHNKWFMYIXSG-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

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
3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]-9λ6-thiabicyclo[3.3.1]non-2-ene 9,9-dioxide
CID 171969800
5-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]-1,3-oxazole
CID 67055971
2-methyl-5-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]-1,3,4-oxadiazole
CID 170992305
3-methyl-5-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]-1,2-oxazole
CID 170992294
3-(oxetan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
CID 174045263
3-(2-methyltetrazol-5-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
CID 175811221
4,4,5,5-tetramethyl-2-[3-(8-thiabicyclo[3.2.1]oct-2-en-3-yl)phenyl]-1,3,2-dioxaborolane
CID 171973077
3-(2-methoxyphenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
CID 66520273
benzyl 3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171966642
benzyl 7-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171966638
3-[1-(cyclohexylmethyl)-3,5-dimethylpyrazol-4-yl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
CID 170556482

Frequently Asked Questions

What is the IUPAC name of 3-(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 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) is 3-(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 3-(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 3-(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(c2cncc(C3=CC4CCC(C3)O4)c2)OC1(C)C.
What is the InChIKey of 3-(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 DOGHNKWFMYIXSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24BNO3/c1-17(2)18(3,4)23-19(22-17)14-7-13(10-20-11-14)12-8-15-5-6-16(9-12)21-15/h7-8,10-11,15-16H,5-6,9H2,1-4H3.
What are the key properties of 3-(8-oxabicyclo[3.2.1]oct-2-en-3-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?
3-(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 3-(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 171972792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).