[3-(3,3-dimethylbutan-2-yl)-2-pyridinyl]boronic acid

C11H18BNO2 — CID 68646308

IUPAC[3-(3,3-dimethylbutan-2-yl)-2-pyridinyl]boronic acid
SMILESCC(c1cccnc1B(O)O)C(C)(C)C
InChIInChI=1S/C11H18BNO2/c1-8(11(2,3)4)9-6-5-7-13-10(9)12(14)15/h5-8,14-15H,1-4H3
InChIKeyBXABKUHEDPPBFE-UHFFFAOYSA-N
MW207.08 g/mol
LogP0.91
Rot. Bonds2

About [3-(3,3-dimethylbutan-2-yl)-2-pyridinyl]boronic acid

[3-(3,3-dimethylbutan-2-yl)-2-pyridinyl]boronic acid (PubChem CID 68646308) has the molecular formula C11H18BNO2 and a molecular weight of 207.08 g/mol. Its IUPAC name is [3-(3,3-dimethylbutan-2-yl)-2-pyridinyl]boronic acid.

Molecular Properties

Compound Name[3-(3,3-dimethylbutan-2-yl)-2-pyridinyl]boronic acid
PubChem CID68646308
Molecular FormulaC11H18BNO2
Molecular Weight207.08 g/mol
Exact Mass207.14
IUPAC Name[3-(3,3-dimethylbutan-2-yl)-2-pyridinyl]boronic acid
SMILESCC(c1cccnc1B(O)O)C(C)(C)C
InChIInChI=1S/C11H18BNO2/c1-8(11(2,3)4)9-6-5-7-13-10(9)12(14)15/h5-8,14-15H,1-4H3
InChIKeyBXABKUHEDPPBFE-UHFFFAOYSA-N
XLogP0.91
TPSA53.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.08
LogP ≤ 50.91
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 [3-(3,3-dimethylbutan-2-yl)-2-pyridinyl]boronic acid?
The IUPAC name of [3-(3,3-dimethylbutan-2-yl)-2-pyridinyl]boronic acid (CID 68646308) is [3-(3,3-dimethylbutan-2-yl)-2-pyridinyl]boronic acid.
What is the SMILES notation for [3-(3,3-dimethylbutan-2-yl)-2-pyridinyl]boronic acid?
The canonical SMILES for [3-(3,3-dimethylbutan-2-yl)-2-pyridinyl]boronic acid is CC(c1cccnc1B(O)O)C(C)(C)C.
What is the InChIKey of [3-(3,3-dimethylbutan-2-yl)-2-pyridinyl]boronic acid?
The InChIKey is BXABKUHEDPPBFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18BNO2/c1-8(11(2,3)4)9-6-5-7-13-10(9)12(14)15/h5-8,14-15H,1-4H3.
What are the key properties of [3-(3,3-dimethylbutan-2-yl)-2-pyridinyl]boronic acid?
[3-(3,3-dimethylbutan-2-yl)-2-pyridinyl]boronic acid has a molecular weight of 207.08 g/mol, XLogP of 0.91, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3,3-dimethylbutan-2-yl)-2-pyridinyl]boronic acid is sourced from PubChem (CID 68646308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).