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

C12H19BO4 — CID 175940537

IUPAC2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)bicyclo[1.1.1]pentane-1-carboxylic acid
SMILESCC1(C)OB(C2C3CC2(C(=O)O)C3)OC1(C)C
InChIInChI=1S/C12H19BO4/c1-10(2)11(3,4)17-13(16-10)8-7-5-12(8,6-7)9(14)15/h7-8H,5-6H2,1-4H3,(H,14,15)
InChIKeyCGWFOPJVQZXHBF-UHFFFAOYSA-N
MW238.09 g/mol
LogP1.94
Rot. Bonds2

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

2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)bicyclo[1.1.1]pentane-1-carboxylic acid (PubChem CID 175940537) has the molecular formula C12H19BO4 and a molecular weight of 238.09 g/mol. Its IUPAC name is 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)bicyclo[1.1.1]pentane-1-carboxylic acid.

Molecular Properties

Compound Name2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)bicyclo[1.1.1]pentane-1-carboxylic acid
PubChem CID175940537
Molecular FormulaC12H19BO4
Molecular Weight238.09 g/mol
Exact Mass238.14
IUPAC Name2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)bicyclo[1.1.1]pentane-1-carboxylic acid
SMILESCC1(C)OB(C2C3CC2(C(=O)O)C3)OC1(C)C
InChIInChI=1S/C12H19BO4/c1-10(2)11(3,4)17-13(16-10)8-7-5-12(8,6-7)9(14)15/h7-8H,5-6H2,1-4H3,(H,14,15)
InChIKeyCGWFOPJVQZXHBF-UHFFFAOYSA-N
XLogP1.94
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.09
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4,4,5,5-tetramethyl-2-(1-methyl-2-bicyclo[1.1.1]pentanyl)-1,3,2-dioxaborolane
CID 169204381
4,4,5,5-tetramethyl-2-[1-(trifluoromethyl)-2-bicyclo[1.1.1]pentanyl]-1,3,2-dioxaborolane
CID 176808121
3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclobutane-1-carboxylic acid
CID 169150951
[(1S,2R,3R)-2-(hydroxymethyl)-2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclopropyl]methanol
CID 175901557
cis-ethyl (1S,2R)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclopropane-1-carboxylate
CID 99866892
4,4,5,5-tetramethyl-2-[(1R,5S,6R)-1-methyl-3-oxabicyclo[3.1.0]hexan-6-yl]-1,3,2-dioxaborolane
CID 175901625
trans-methyl (1S,2R)-1-phenyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclopropane-1-carboxylate
CID 101251411
4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexan-1-ol
CID 115035375
(1R)-1,2-dimethylcyclopropane-1-carboxylic acid
CID 69400955
4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)piperidine;hydrochloride
CID 53216775
2-[(1S)-2-cyclopropylcyclopropyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 74788899
1,3-dimethyl-2-oxabicyclo[2.1.1]hexane-4-carboxylic acid
CID 138040476

Frequently Asked Questions

What is the IUPAC name of 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)bicyclo[1.1.1]pentane-1-carboxylic acid?
The IUPAC name of 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)bicyclo[1.1.1]pentane-1-carboxylic acid (CID 175940537) is 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)bicyclo[1.1.1]pentane-1-carboxylic acid.
What is the SMILES notation for 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)bicyclo[1.1.1]pentane-1-carboxylic acid?
The canonical SMILES for 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)bicyclo[1.1.1]pentane-1-carboxylic acid is CC1(C)OB(C2C3CC2(C(=O)O)C3)OC1(C)C.
What is the InChIKey of 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)bicyclo[1.1.1]pentane-1-carboxylic acid?
The InChIKey is CGWFOPJVQZXHBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19BO4/c1-10(2)11(3,4)17-13(16-10)8-7-5-12(8,6-7)9(14)15/h7-8H,5-6H2,1-4H3,(H,14,15).
What are the key properties of 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)bicyclo[1.1.1]pentane-1-carboxylic acid?
2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)bicyclo[1.1.1]pentane-1-carboxylic acid has a molecular weight of 238.09 g/mol, XLogP of 1.94, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)bicyclo[1.1.1]pentane-1-carboxylic acid is sourced from PubChem (CID 175940537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).