(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(1-methylpyrrol-2-yl)borinic acid

C11H20BNO3 — CID 67338570

IUPAC(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(1-methylpyrrol-2-yl)borinic acid
SMILESCn1cccc1B(O)OC(C)(C)C(C)(C)O
InChIInChI=1S/C11H20BNO3/c1-10(2,14)11(3,4)16-12(15)9-7-6-8-13(9)5/h6-8,14-15H,1-5H3
InChIKeyLXZKYHQTRCGXGR-UHFFFAOYSA-N
MW225.10 g/mol
LogP0.28
Rot. Bonds4

About (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(1-methylpyrrol-2-yl)borinic acid

(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(1-methylpyrrol-2-yl)borinic acid (PubChem CID 67338570) has the molecular formula C11H20BNO3 and a molecular weight of 225.10 g/mol. Its IUPAC name is (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(1-methylpyrrol-2-yl)borinic acid.

Molecular Properties

Compound Name(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(1-methylpyrrol-2-yl)borinic acid
PubChem CID67338570
Molecular FormulaC11H20BNO3
Molecular Weight225.10 g/mol
Exact Mass225.15
IUPAC Name(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(1-methylpyrrol-2-yl)borinic acid
SMILESCn1cccc1B(O)OC(C)(C)C(C)(C)O
InChIInChI=1S/C11H20BNO3/c1-10(2,14)11(3,4)16-12(15)9-7-6-8-13(9)5/h6-8,14-15H,1-5H3
InChIKeyLXZKYHQTRCGXGR-UHFFFAOYSA-N
XLogP0.28
TPSA54.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.10
LogP ≤ 50.28
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-hydroxy-2,3-dimethylbutan-2-yl)oxy-(1-methylpyrrol-2-yl)borinic acid?
The IUPAC name of (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(1-methylpyrrol-2-yl)borinic acid (CID 67338570) is (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(1-methylpyrrol-2-yl)borinic acid.
What is the SMILES notation for (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(1-methylpyrrol-2-yl)borinic acid?
The canonical SMILES for (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(1-methylpyrrol-2-yl)borinic acid is Cn1cccc1B(O)OC(C)(C)C(C)(C)O.
What is the InChIKey of (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(1-methylpyrrol-2-yl)borinic acid?
The InChIKey is LXZKYHQTRCGXGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20BNO3/c1-10(2,14)11(3,4)16-12(15)9-7-6-8-13(9)5/h6-8,14-15H,1-5H3.
What are the key properties of (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(1-methylpyrrol-2-yl)borinic acid?
(3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(1-methylpyrrol-2-yl)borinic acid has a molecular weight of 225.10 g/mol, XLogP of 0.28, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-hydroxy-2,3-dimethylbutan-2-yl)oxy-(1-methylpyrrol-2-yl)borinic acid is sourced from PubChem (CID 67338570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).