2-[(3R)-1-hydroxy-4,5-dimethyl-6-pyrazin-2-yloxy-3H-2,1-benzoxaborol-3-yl]acetic acid

C15H15BN2O5 — CID 137348182

IUPAC2-[(3R)-1-hydroxy-4,5-dimethyl-6-pyrazin-2-yloxy-3H-2,1-benzoxaborol-3-yl]acetic acid
SMILESCc1c(Oc2cnccn2)cc2c(c1C)[C@@H](CC(=O)O)OB2O
InChIInChI=1S/C15H15BN2O5/c1-8-9(2)15-10(16(21)23-12(15)6-14(19)20)5-11(8)22-13-7-17-3-4-18-13/h3-5,7,12,21H,6H2,1-2H3,(H,19,20)/t12-/m1/s1
InChIKeyMTHDAYXINWUJNY-GFCCVEGCSA-N
MW314.11 g/mol
LogP1.12
Rot. Bonds4

About 2-[(3R)-1-hydroxy-4,5-dimethyl-6-pyrazin-2-yloxy-3H-2,1-benzoxaborol-3-yl]acetic acid

2-[(3R)-1-hydroxy-4,5-dimethyl-6-pyrazin-2-yloxy-3H-2,1-benzoxaborol-3-yl]acetic acid (PubChem CID 137348182) has the molecular formula C15H15BN2O5 and a molecular weight of 314.11 g/mol. Its IUPAC name is 2-[(3R)-1-hydroxy-4,5-dimethyl-6-pyrazin-2-yloxy-3H-2,1-benzoxaborol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(3R)-1-hydroxy-4,5-dimethyl-6-pyrazin-2-yloxy-3H-2,1-benzoxaborol-3-yl]acetic acid
PubChem CID137348182
Molecular FormulaC15H15BN2O5
Molecular Weight314.11 g/mol
Exact Mass314.11
IUPAC Name2-[(3R)-1-hydroxy-4,5-dimethyl-6-pyrazin-2-yloxy-3H-2,1-benzoxaborol-3-yl]acetic acid
SMILESCc1c(Oc2cnccn2)cc2c(c1C)[C@@H](CC(=O)O)OB2O
InChIInChI=1S/C15H15BN2O5/c1-8-9(2)15-10(16(21)23-12(15)6-14(19)20)5-11(8)22-13-7-17-3-4-18-13/h3-5,7,12,21H,6H2,1-2H3,(H,19,20)/t12-/m1/s1
InChIKeyMTHDAYXINWUJNY-GFCCVEGCSA-N
XLogP1.12
TPSA101.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.11
LogP ≤ 51.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[(3R)-1-hydroxy-4,5-dimethyl-6-pyrazin-2-yloxy-3H-2,1-benzoxaborol-3-yl]acetic acid?
The IUPAC name of 2-[(3R)-1-hydroxy-4,5-dimethyl-6-pyrazin-2-yloxy-3H-2,1-benzoxaborol-3-yl]acetic acid (CID 137348182) is 2-[(3R)-1-hydroxy-4,5-dimethyl-6-pyrazin-2-yloxy-3H-2,1-benzoxaborol-3-yl]acetic acid.
What is the SMILES notation for 2-[(3R)-1-hydroxy-4,5-dimethyl-6-pyrazin-2-yloxy-3H-2,1-benzoxaborol-3-yl]acetic acid?
The canonical SMILES for 2-[(3R)-1-hydroxy-4,5-dimethyl-6-pyrazin-2-yloxy-3H-2,1-benzoxaborol-3-yl]acetic acid is Cc1c(Oc2cnccn2)cc2c(c1C)[C@@H](CC(=O)O)OB2O.
What is the InChIKey of 2-[(3R)-1-hydroxy-4,5-dimethyl-6-pyrazin-2-yloxy-3H-2,1-benzoxaborol-3-yl]acetic acid?
The InChIKey is MTHDAYXINWUJNY-GFCCVEGCSA-N. The full InChI is InChI=1S/C15H15BN2O5/c1-8-9(2)15-10(16(21)23-12(15)6-14(19)20)5-11(8)22-13-7-17-3-4-18-13/h3-5,7,12,21H,6H2,1-2H3,(H,19,20)/t12-/m1/s1.
What are the key properties of 2-[(3R)-1-hydroxy-4,5-dimethyl-6-pyrazin-2-yloxy-3H-2,1-benzoxaborol-3-yl]acetic acid?
2-[(3R)-1-hydroxy-4,5-dimethyl-6-pyrazin-2-yloxy-3H-2,1-benzoxaborol-3-yl]acetic acid has a molecular weight of 314.11 g/mol, XLogP of 1.12, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-1-hydroxy-4,5-dimethyl-6-pyrazin-2-yloxy-3H-2,1-benzoxaborol-3-yl]acetic acid is sourced from PubChem (CID 137348182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).