[3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]boronic acid

C12H17BO4 — CID 68505553

IUPAC[3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]boronic acid
SMILESCC(C)(C)OC(=O)Cc1cccc(B(O)O)c1
InChIInChI=1S/C12H17BO4/c1-12(2,3)17-11(14)8-9-5-4-6-10(7-9)13(15)16/h4-7,15-16H,8H2,1-3H3
InChIKeyBQONZISJAKJRKZ-UHFFFAOYSA-N
MW236.08 g/mol
LogP0.25
Rot. Bonds3

About [3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]boronic acid

[3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]boronic acid (PubChem CID 68505553) has the molecular formula C12H17BO4 and a molecular weight of 236.08 g/mol. Its IUPAC name is [3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]boronic acid.

Molecular Properties

Compound Name[3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]boronic acid
PubChem CID68505553
Molecular FormulaC12H17BO4
Molecular Weight236.08 g/mol
Exact Mass236.12
IUPAC Name[3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]boronic acid
SMILESCC(C)(C)OC(=O)Cc1cccc(B(O)O)c1
InChIInChI=1S/C12H17BO4/c1-12(2,3)17-11(14)8-9-5-4-6-10(7-9)13(15)16/h4-7,15-16H,8H2,1-3H3
InChIKeyBQONZISJAKJRKZ-UHFFFAOYSA-N
XLogP0.25
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.08
LogP ≤ 50.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[3-(2-ethoxy-2-oxoethyl)phenyl]boronic acid
CID 53216302
tert-butyl 2-(3-ethylphenyl)acetate
CID 71064752
[3-[2-(tert-butylamino)-2-oxoethyl]phenyl]boronic acid
CID 134128446
(2S)-2-amino-3-[3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]propanoic acid
CID 168721470
[3-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]phenyl]boronic acid
CID 42609723
tert-butyl 2-[3-(1-hydroxy-2-phenylethyl)phenyl]acetate
CID 175149415
[3-(2-hydroxy-2-methylpropyl)phenyl]boronic acid
CID 67171669
[3-(2-methylprop-2-enoyloxymethyl)phenyl]boronic acid
CID 162702390
[3-[5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonyl]pentyl]phenyl]boronic acid
CID 174097249
tert-butyl 2-(3-bromo-4-formylphenyl)acetate
CID 159968952
2-piperidin-1-ium-4-ylpropan-2-yl 2-[3-[2-oxo-2-(2-piperidin-1-ium-4-ylpropan-2-yloxy)ethyl]phenyl]acetate
CID 167314913
tert-butyl 2-hydroxy-5-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]benzoate
CID 137357211

Frequently Asked Questions

What is the IUPAC name of [3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]boronic acid?
The IUPAC name of [3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]boronic acid (CID 68505553) is [3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]boronic acid.
What is the SMILES notation for [3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]boronic acid?
The canonical SMILES for [3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]boronic acid is CC(C)(C)OC(=O)Cc1cccc(B(O)O)c1.
What is the InChIKey of [3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]boronic acid?
The InChIKey is BQONZISJAKJRKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BO4/c1-12(2,3)17-11(14)8-9-5-4-6-10(7-9)13(15)16/h4-7,15-16H,8H2,1-3H3.
What are the key properties of [3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]boronic acid?
[3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]boronic acid has a molecular weight of 236.08 g/mol, XLogP of 0.25, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]boronic acid is sourced from PubChem (CID 68505553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).