2-(4-fluoro-1-hydroxy-6-pyrazin-2-yloxy-3H-2,1-benzoxaborol-3-yl)butanoic acid

C15H14BFN2O5 — CID 67252969

IUPAC2-(4-fluoro-1-hydroxy-6-pyrazin-2-yloxy-3H-2,1-benzoxaborol-3-yl)butanoic acid
SMILESCCC(C(=O)O)C1OB(O)c2cc(Oc3cnccn3)cc(F)c21
InChIInChI=1S/C15H14BFN2O5/c1-2-9(15(20)21)14-13-10(16(22)24-14)5-8(6-11(13)17)23-12-7-18-3-4-19-12/h3-7,9,14,22H,2H2,1H3,(H,20,21)
InChIKeyUBBKUNJUHIFZIV-UHFFFAOYSA-N
MW332.10 g/mol
LogP1.28
Rot. Bonds5

About 2-(4-fluoro-1-hydroxy-6-pyrazin-2-yloxy-3H-2,1-benzoxaborol-3-yl)butanoic acid

2-(4-fluoro-1-hydroxy-6-pyrazin-2-yloxy-3H-2,1-benzoxaborol-3-yl)butanoic acid (PubChem CID 67252969) has the molecular formula C15H14BFN2O5 and a molecular weight of 332.10 g/mol. Its IUPAC name is 2-(4-fluoro-1-hydroxy-6-pyrazin-2-yloxy-3H-2,1-benzoxaborol-3-yl)butanoic acid.

Molecular Properties

Compound Name2-(4-fluoro-1-hydroxy-6-pyrazin-2-yloxy-3H-2,1-benzoxaborol-3-yl)butanoic acid
PubChem CID67252969
Molecular FormulaC15H14BFN2O5
Molecular Weight332.10 g/mol
Exact Mass332.10
IUPAC Name2-(4-fluoro-1-hydroxy-6-pyrazin-2-yloxy-3H-2,1-benzoxaborol-3-yl)butanoic acid
SMILESCCC(C(=O)O)C1OB(O)c2cc(Oc3cnccn3)cc(F)c21
InChIInChI=1S/C15H14BFN2O5/c1-2-9(15(20)21)14-13-10(16(22)24-14)5-8(6-11(13)17)23-12-7-18-3-4-19-12/h3-7,9,14,22H,2H2,1H3,(H,20,21)
InChIKeyUBBKUNJUHIFZIV-UHFFFAOYSA-N
XLogP1.28
TPSA101.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.10
LogP ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 2-(4-fluoro-1-hydroxy-6-pyrazin-2-yloxy-3H-2,1-benzoxaborol-3-yl)butanoic acid?
The IUPAC name of 2-(4-fluoro-1-hydroxy-6-pyrazin-2-yloxy-3H-2,1-benzoxaborol-3-yl)butanoic acid (CID 67252969) is 2-(4-fluoro-1-hydroxy-6-pyrazin-2-yloxy-3H-2,1-benzoxaborol-3-yl)butanoic acid.
What is the SMILES notation for 2-(4-fluoro-1-hydroxy-6-pyrazin-2-yloxy-3H-2,1-benzoxaborol-3-yl)butanoic acid?
The canonical SMILES for 2-(4-fluoro-1-hydroxy-6-pyrazin-2-yloxy-3H-2,1-benzoxaborol-3-yl)butanoic acid is CCC(C(=O)O)C1OB(O)c2cc(Oc3cnccn3)cc(F)c21.
What is the InChIKey of 2-(4-fluoro-1-hydroxy-6-pyrazin-2-yloxy-3H-2,1-benzoxaborol-3-yl)butanoic acid?
The InChIKey is UBBKUNJUHIFZIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BFN2O5/c1-2-9(15(20)21)14-13-10(16(22)24-14)5-8(6-11(13)17)23-12-7-18-3-4-19-12/h3-7,9,14,22H,2H2,1H3,(H,20,21).
What are the key properties of 2-(4-fluoro-1-hydroxy-6-pyrazin-2-yloxy-3H-2,1-benzoxaborol-3-yl)butanoic acid?
2-(4-fluoro-1-hydroxy-6-pyrazin-2-yloxy-3H-2,1-benzoxaborol-3-yl)butanoic acid has a molecular weight of 332.10 g/mol, XLogP of 1.28, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluoro-1-hydroxy-6-pyrazin-2-yloxy-3H-2,1-benzoxaborol-3-yl)butanoic acid is sourced from PubChem (CID 67252969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).