[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-bicyclo[1.1.1]pentanyl]boronic acid

C11H20B2O4 — CID 170900498

IUPAC[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-bicyclo[1.1.1]pentanyl]boronic acid
SMILESCC1(C)OB(C23CC(B(O)O)(C2)C3)OC1(C)C
InChIInChI=1S/C11H20B2O4/c1-8(2)9(3,4)17-13(16-8)11-5-10(6-11,7-11)12(14)15/h14-15H,5-7H2,1-4H3
InChIKeyRXEDXCHWCNAPRY-UHFFFAOYSA-N
MW237.90 g/mol
LogP1.23
Rot. Bonds2

About [3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-bicyclo[1.1.1]pentanyl]boronic acid

[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-bicyclo[1.1.1]pentanyl]boronic acid (PubChem CID 170900498) has the molecular formula C11H20B2O4 and a molecular weight of 237.90 g/mol. Its IUPAC name is [3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-bicyclo[1.1.1]pentanyl]boronic acid.

Molecular Properties

Compound Name[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-bicyclo[1.1.1]pentanyl]boronic acid
PubChem CID170900498
Molecular FormulaC11H20B2O4
Molecular Weight237.90 g/mol
Exact Mass238.15
IUPAC Name[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-bicyclo[1.1.1]pentanyl]boronic acid
SMILESCC1(C)OB(C23CC(B(O)O)(C2)C3)OC1(C)C
InChIInChI=1S/C11H20B2O4/c1-8(2)9(3,4)17-13(16-8)11-5-10(6-11,7-11)12(14)15/h14-15H,5-7H2,1-4H3
InChIKeyRXEDXCHWCNAPRY-UHFFFAOYSA-N
XLogP1.23
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.90
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-bicyclo[1.1.1]pentanyl]boronic acid?
The IUPAC name of [3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-bicyclo[1.1.1]pentanyl]boronic acid (CID 170900498) is [3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-bicyclo[1.1.1]pentanyl]boronic acid.
What is the SMILES notation for [3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-bicyclo[1.1.1]pentanyl]boronic acid?
The canonical SMILES for [3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-bicyclo[1.1.1]pentanyl]boronic acid is CC1(C)OB(C23CC(B(O)O)(C2)C3)OC1(C)C.
What is the InChIKey of [3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-bicyclo[1.1.1]pentanyl]boronic acid?
The InChIKey is RXEDXCHWCNAPRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20B2O4/c1-8(2)9(3,4)17-13(16-8)11-5-10(6-11,7-11)12(14)15/h14-15H,5-7H2,1-4H3.
What are the key properties of [3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-bicyclo[1.1.1]pentanyl]boronic acid?
[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-bicyclo[1.1.1]pentanyl]boronic acid has a molecular weight of 237.90 g/mol, XLogP of 1.23, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-bicyclo[1.1.1]pentanyl]boronic acid is sourced from PubChem (CID 170900498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).