2-methylpropyl 5-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]pyrazine-2-carboxylate

C16H17BN2O5 — CID 122178918

IUPAC2-methylpropyl 5-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]pyrazine-2-carboxylate
SMILESCC(C)COC(=O)c1cnc(Oc2ccc3c(c2)B(O)OC3)cn1
InChIInChI=1S/C16H17BN2O5/c1-10(2)8-22-16(20)14-6-19-15(7-18-14)24-12-4-3-11-9-23-17(21)13(11)5-12/h3-7,10,21H,8-9H2,1-2H3
InChIKeyOGIIEMDRGWOAOJ-UHFFFAOYSA-N
MW328.13 g/mol
LogP1.30
Rot. Bonds5

About 2-methylpropyl 5-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]pyrazine-2-carboxylate

2-methylpropyl 5-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]pyrazine-2-carboxylate (PubChem CID 122178918) has the molecular formula C16H17BN2O5 and a molecular weight of 328.13 g/mol. Its IUPAC name is 2-methylpropyl 5-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]pyrazine-2-carboxylate.

Molecular Properties

Compound Name2-methylpropyl 5-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]pyrazine-2-carboxylate
PubChem CID122178918
Molecular FormulaC16H17BN2O5
Molecular Weight328.13 g/mol
Exact Mass328.12
IUPAC Name2-methylpropyl 5-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]pyrazine-2-carboxylate
SMILESCC(C)COC(=O)c1cnc(Oc2ccc3c(c2)B(O)OC3)cn1
InChIInChI=1S/C16H17BN2O5/c1-10(2)8-22-16(20)14-6-19-15(7-18-14)24-12-4-3-11-9-23-17(21)13(11)5-12/h3-7,10,21H,8-9H2,1-2H3
InChIKeyOGIIEMDRGWOAOJ-UHFFFAOYSA-N
XLogP1.30
TPSA90.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.13
LogP ≤ 51.30
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 2-methylpropyl 5-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]pyrazine-2-carboxylate?
The IUPAC name of 2-methylpropyl 5-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]pyrazine-2-carboxylate (CID 122178918) is 2-methylpropyl 5-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]pyrazine-2-carboxylate.
What is the SMILES notation for 2-methylpropyl 5-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]pyrazine-2-carboxylate?
The canonical SMILES for 2-methylpropyl 5-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]pyrazine-2-carboxylate is CC(C)COC(=O)c1cnc(Oc2ccc3c(c2)B(O)OC3)cn1.
What is the InChIKey of 2-methylpropyl 5-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]pyrazine-2-carboxylate?
The InChIKey is OGIIEMDRGWOAOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BN2O5/c1-10(2)8-22-16(20)14-6-19-15(7-18-14)24-12-4-3-11-9-23-17(21)13(11)5-12/h3-7,10,21H,8-9H2,1-2H3.
What are the key properties of 2-methylpropyl 5-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]pyrazine-2-carboxylate?
2-methylpropyl 5-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]pyrazine-2-carboxylate has a molecular weight of 328.13 g/mol, XLogP of 1.30, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 5-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]pyrazine-2-carboxylate is sourced from PubChem (CID 122178918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).