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

C10H10BFO4 — CID 57403907

IUPAC2-fluoro-3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)propanoic acid
SMILESO=C(O)C(F)Cc1cccc2c1B(O)OC2
InChIInChI=1S/C10H10BFO4/c12-8(10(13)14)4-6-2-1-3-7-5-16-11(15)9(6)7/h1-3,8,15H,4-5H2,(H,13,14)
InChIKeyYUWYADCCUDJEQA-UHFFFAOYSA-N
MW224.00 g/mol
LogP-0.13
Rot. Bonds3

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

2-fluoro-3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)propanoic acid (PubChem CID 57403907) has the molecular formula C10H10BFO4 and a molecular weight of 224.00 g/mol. Its IUPAC name is 2-fluoro-3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)propanoic acid.

Molecular Properties

Compound Name2-fluoro-3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)propanoic acid
PubChem CID57403907
Molecular FormulaC10H10BFO4
Molecular Weight224.00 g/mol
Exact Mass224.07
IUPAC Name2-fluoro-3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)propanoic acid
SMILESO=C(O)C(F)Cc1cccc2c1B(O)OC2
InChIInChI=1S/C10H10BFO4/c12-8(10(13)14)4-6-2-1-3-7-5-16-11(15)9(6)7/h1-3,8,15H,4-5H2,(H,13,14)
InChIKeyYUWYADCCUDJEQA-UHFFFAOYSA-N
XLogP-0.13
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 ≤ 5-0.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-fluoro-3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)propanoic acid?
The IUPAC name of 2-fluoro-3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)propanoic acid (CID 57403907) is 2-fluoro-3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)propanoic acid.
What is the SMILES notation for 2-fluoro-3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)propanoic acid?
The canonical SMILES for 2-fluoro-3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)propanoic acid is O=C(O)C(F)Cc1cccc2c1B(O)OC2.
What is the InChIKey of 2-fluoro-3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)propanoic acid?
The InChIKey is YUWYADCCUDJEQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BFO4/c12-8(10(13)14)4-6-2-1-3-7-5-16-11(15)9(6)7/h1-3,8,15H,4-5H2,(H,13,14).
What are the key properties of 2-fluoro-3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)propanoic acid?
2-fluoro-3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)propanoic acid has a molecular weight of 224.00 g/mol, XLogP of -0.13, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-3-(1-hydroxy-3H-2,1-benzoxaborol-7-yl)propanoic acid is sourced from PubChem (CID 57403907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).