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

C15H14BFN2O5 — CID 58292620

IUPACethyl 2-(4-fluoro-1-hydroxy-6-pyrazin-2-yloxy-3H-2,1-benzoxaborol-3-yl)acetate
SMILESCCOC(=O)CC1OB(O)c2cc(Oc3cnccn3)cc(F)c21
InChIInChI=1S/C15H14BFN2O5/c1-2-22-14(20)7-12-15-10(16(21)24-12)5-9(6-11(15)17)23-13-8-18-3-4-19-13/h3-6,8,12,21H,2,7H2,1H3
InChIKeyNMMCESBRAAJTJB-UHFFFAOYSA-N
MW332.10 g/mol
LogP1.12
Rot. Bonds5

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

ethyl 2-(4-fluoro-1-hydroxy-6-pyrazin-2-yloxy-3H-2,1-benzoxaborol-3-yl)acetate (PubChem CID 58292620) has the molecular formula C15H14BFN2O5 and a molecular weight of 332.10 g/mol. Its IUPAC name is ethyl 2-(4-fluoro-1-hydroxy-6-pyrazin-2-yloxy-3H-2,1-benzoxaborol-3-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(4-fluoro-1-hydroxy-6-pyrazin-2-yloxy-3H-2,1-benzoxaborol-3-yl)acetate
PubChem CID58292620
Molecular FormulaC15H14BFN2O5
Molecular Weight332.10 g/mol
Exact Mass332.10
IUPAC Nameethyl 2-(4-fluoro-1-hydroxy-6-pyrazin-2-yloxy-3H-2,1-benzoxaborol-3-yl)acetate
SMILESCCOC(=O)CC1OB(O)c2cc(Oc3cnccn3)cc(F)c21
InChIInChI=1S/C15H14BFN2O5/c1-2-22-14(20)7-12-15-10(16(21)24-12)5-9(6-11(15)17)23-13-8-18-3-4-19-13/h3-6,8,12,21H,2,7H2,1H3
InChIKeyNMMCESBRAAJTJB-UHFFFAOYSA-N
XLogP1.12
TPSA90.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.10
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 ethyl 2-(4-fluoro-1-hydroxy-6-pyrazin-2-yloxy-3H-2,1-benzoxaborol-3-yl)acetate?
The IUPAC name of ethyl 2-(4-fluoro-1-hydroxy-6-pyrazin-2-yloxy-3H-2,1-benzoxaborol-3-yl)acetate (CID 58292620) is ethyl 2-(4-fluoro-1-hydroxy-6-pyrazin-2-yloxy-3H-2,1-benzoxaborol-3-yl)acetate.
What is the SMILES notation for ethyl 2-(4-fluoro-1-hydroxy-6-pyrazin-2-yloxy-3H-2,1-benzoxaborol-3-yl)acetate?
The canonical SMILES for ethyl 2-(4-fluoro-1-hydroxy-6-pyrazin-2-yloxy-3H-2,1-benzoxaborol-3-yl)acetate is CCOC(=O)CC1OB(O)c2cc(Oc3cnccn3)cc(F)c21.
What is the InChIKey of ethyl 2-(4-fluoro-1-hydroxy-6-pyrazin-2-yloxy-3H-2,1-benzoxaborol-3-yl)acetate?
The InChIKey is NMMCESBRAAJTJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BFN2O5/c1-2-22-14(20)7-12-15-10(16(21)24-12)5-9(6-11(15)17)23-13-8-18-3-4-19-13/h3-6,8,12,21H,2,7H2,1H3.
What are the key properties of ethyl 2-(4-fluoro-1-hydroxy-6-pyrazin-2-yloxy-3H-2,1-benzoxaborol-3-yl)acetate?
ethyl 2-(4-fluoro-1-hydroxy-6-pyrazin-2-yloxy-3H-2,1-benzoxaborol-3-yl)acetate has a molecular weight of 332.10 g/mol, XLogP of 1.12, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-fluoro-1-hydroxy-6-pyrazin-2-yloxy-3H-2,1-benzoxaborol-3-yl)acetate is sourced from PubChem (CID 58292620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).