3-(5-fluoro-1-hydroxy-3H-2,1-benzoxaborol-7-yl)propanoic acid

C10H10BFO4 — CID 57335172

IUPAC3-(5-fluoro-1-hydroxy-3H-2,1-benzoxaborol-7-yl)propanoic acid
SMILESO=C(O)CCc1cc(F)cc2c1B(O)OC2
InChIInChI=1S/C10H10BFO4/c12-8-3-6(1-2-9(13)14)10-7(4-8)5-16-11(10)15/h3-4,15H,1-2,5H2,(H,13,14)
InChIKeyFLJUDIBPMNGMLQ-UHFFFAOYSA-N
MW224.00 g/mol
LogP0.06
Rot. Bonds3

About 3-(5-fluoro-1-hydroxy-3H-2,1-benzoxaborol-7-yl)propanoic acid

3-(5-fluoro-1-hydroxy-3H-2,1-benzoxaborol-7-yl)propanoic acid (PubChem CID 57335172) has the molecular formula C10H10BFO4 and a molecular weight of 224.00 g/mol. Its IUPAC name is 3-(5-fluoro-1-hydroxy-3H-2,1-benzoxaborol-7-yl)propanoic acid.

Molecular Properties

Compound Name3-(5-fluoro-1-hydroxy-3H-2,1-benzoxaborol-7-yl)propanoic acid
PubChem CID57335172
Molecular FormulaC10H10BFO4
Molecular Weight224.00 g/mol
Exact Mass224.07
IUPAC Name3-(5-fluoro-1-hydroxy-3H-2,1-benzoxaborol-7-yl)propanoic acid
SMILESO=C(O)CCc1cc(F)cc2c1B(O)OC2
InChIInChI=1S/C10H10BFO4/c12-8-3-6(1-2-9(13)14)10-7(4-8)5-16-11(10)15/h3-4,15H,1-2,5H2,(H,13,14)
InChIKeyFLJUDIBPMNGMLQ-UHFFFAOYSA-N
XLogP0.06
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.00
LogP ≤ 50.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-(5-fluoro-1-hydroxy-3H-2,1-benzoxaborol-7-yl)propanoic acid?
The IUPAC name of 3-(5-fluoro-1-hydroxy-3H-2,1-benzoxaborol-7-yl)propanoic acid (CID 57335172) is 3-(5-fluoro-1-hydroxy-3H-2,1-benzoxaborol-7-yl)propanoic acid.
What is the SMILES notation for 3-(5-fluoro-1-hydroxy-3H-2,1-benzoxaborol-7-yl)propanoic acid?
The canonical SMILES for 3-(5-fluoro-1-hydroxy-3H-2,1-benzoxaborol-7-yl)propanoic acid is O=C(O)CCc1cc(F)cc2c1B(O)OC2.
What is the InChIKey of 3-(5-fluoro-1-hydroxy-3H-2,1-benzoxaborol-7-yl)propanoic acid?
The InChIKey is FLJUDIBPMNGMLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BFO4/c12-8-3-6(1-2-9(13)14)10-7(4-8)5-16-11(10)15/h3-4,15H,1-2,5H2,(H,13,14).
What are the key properties of 3-(5-fluoro-1-hydroxy-3H-2,1-benzoxaborol-7-yl)propanoic acid?
3-(5-fluoro-1-hydroxy-3H-2,1-benzoxaborol-7-yl)propanoic acid has a molecular weight of 224.00 g/mol, XLogP of 0.06, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-fluoro-1-hydroxy-3H-2,1-benzoxaborol-7-yl)propanoic acid is sourced from PubChem (CID 57335172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).