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

C17H19BN2O5 — CID 122178921

IUPAC3-methylbutyl 5-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]pyrazine-2-carboxylate
SMILESCC(C)CCOC(=O)c1cnc(Oc2ccc3c(c2)B(O)OC3)cn1
InChIInChI=1S/C17H19BN2O5/c1-11(2)5-6-23-17(21)15-8-20-16(9-19-15)25-13-4-3-12-10-24-18(22)14(12)7-13/h3-4,7-9,11,22H,5-6,10H2,1-2H3
InChIKeyQAARTSSBRCBLGD-UHFFFAOYSA-N
MW342.16 g/mol
LogP1.69
Rot. Bonds6

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

3-methylbutyl 5-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]pyrazine-2-carboxylate (PubChem CID 122178921) has the molecular formula C17H19BN2O5 and a molecular weight of 342.16 g/mol. Its IUPAC name is 3-methylbutyl 5-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]pyrazine-2-carboxylate.

Molecular Properties

Compound Name3-methylbutyl 5-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]pyrazine-2-carboxylate
PubChem CID122178921
Molecular FormulaC17H19BN2O5
Molecular Weight342.16 g/mol
Exact Mass342.14
IUPAC Name3-methylbutyl 5-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]pyrazine-2-carboxylate
SMILESCC(C)CCOC(=O)c1cnc(Oc2ccc3c(c2)B(O)OC3)cn1
InChIInChI=1S/C17H19BN2O5/c1-11(2)5-6-23-17(21)15-8-20-16(9-19-15)25-13-4-3-12-10-24-18(22)14(12)7-13/h3-4,7-9,11,22H,5-6,10H2,1-2H3
InChIKeyQAARTSSBRCBLGD-UHFFFAOYSA-N
XLogP1.69
TPSA90.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.16
LogP ≤ 51.69
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 3-methylbutyl 5-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]pyrazine-2-carboxylate?
The IUPAC name of 3-methylbutyl 5-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]pyrazine-2-carboxylate (CID 122178921) is 3-methylbutyl 5-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]pyrazine-2-carboxylate.
What is the SMILES notation for 3-methylbutyl 5-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]pyrazine-2-carboxylate?
The canonical SMILES for 3-methylbutyl 5-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]pyrazine-2-carboxylate is CC(C)CCOC(=O)c1cnc(Oc2ccc3c(c2)B(O)OC3)cn1.
What is the InChIKey of 3-methylbutyl 5-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]pyrazine-2-carboxylate?
The InChIKey is QAARTSSBRCBLGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BN2O5/c1-11(2)5-6-23-17(21)15-8-20-16(9-19-15)25-13-4-3-12-10-24-18(22)14(12)7-13/h3-4,7-9,11,22H,5-6,10H2,1-2H3.
What are the key properties of 3-methylbutyl 5-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]pyrazine-2-carboxylate?
3-methylbutyl 5-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]pyrazine-2-carboxylate has a molecular weight of 342.16 g/mol, XLogP of 1.69, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbutyl 5-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)oxy]pyrazine-2-carboxylate is sourced from PubChem (CID 122178921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).