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

C16H17BN2O5 — CID 122178919

IUPACbutyl 5-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]pyrazine-2-carboxylate
SMILESCCCCOC(=O)c1cnc(Oc2ccc3c(c2)B(O)OC3)cn1
InChIInChI=1S/C16H17BN2O5/c1-2-3-6-22-16(20)14-8-19-15(9-18-14)24-12-5-4-11-10-23-17(21)13(11)7-12/h4-5,7-9,21H,2-3,6,10H2,1H3
InChIKeyYWKPBSUVKLUNBY-UHFFFAOYSA-N
MW328.13 g/mol
LogP1.44
Rot. Bonds6

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

butyl 5-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]pyrazine-2-carboxylate (PubChem CID 122178919) has the molecular formula C16H17BN2O5 and a molecular weight of 328.13 g/mol. Its IUPAC name is butyl 5-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]pyrazine-2-carboxylate.

Molecular Properties

Compound Namebutyl 5-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]pyrazine-2-carboxylate
PubChem CID122178919
Molecular FormulaC16H17BN2O5
Molecular Weight328.13 g/mol
Exact Mass328.12
IUPAC Namebutyl 5-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]pyrazine-2-carboxylate
SMILESCCCCOC(=O)c1cnc(Oc2ccc3c(c2)B(O)OC3)cn1
InChIInChI=1S/C16H17BN2O5/c1-2-3-6-22-16(20)14-8-19-15(9-18-14)24-12-5-4-11-10-23-17(21)13(11)7-12/h4-5,7-9,21H,2-3,6,10H2,1H3
InChIKeyYWKPBSUVKLUNBY-UHFFFAOYSA-N
XLogP1.44
TPSA90.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.13
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butyl 5-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]pyrazine-2-carboxylate?
The IUPAC name of butyl 5-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]pyrazine-2-carboxylate (CID 122178919) is butyl 5-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]pyrazine-2-carboxylate.
What is the SMILES notation for butyl 5-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]pyrazine-2-carboxylate?
The canonical SMILES for butyl 5-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]pyrazine-2-carboxylate is CCCCOC(=O)c1cnc(Oc2ccc3c(c2)B(O)OC3)cn1.
What is the InChIKey of butyl 5-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]pyrazine-2-carboxylate?
The InChIKey is YWKPBSUVKLUNBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BN2O5/c1-2-3-6-22-16(20)14-8-19-15(9-18-14)24-12-5-4-11-10-23-17(21)13(11)7-12/h4-5,7-9,21H,2-3,6,10H2,1H3.
What are the key properties of butyl 5-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]pyrazine-2-carboxylate?
butyl 5-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]pyrazine-2-carboxylate has a molecular weight of 328.13 g/mol, XLogP of 1.44, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 5-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]pyrazine-2-carboxylate is sourced from PubChem (CID 122178919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).