2-(1-hydroxy-4-propan-2-yloxy-6-pyrazin-2-yloxy-3H-2,1-benzoxaborol-3-yl)acetic acid

C16H17BN2O6 — CID 50923241

IUPAC2-(1-hydroxy-4-propan-2-yloxy-6-pyrazin-2-yloxy-3H-2,1-benzoxaborol-3-yl)acetic acid
SMILESCC(C)Oc1cc(Oc2cnccn2)cc2c1C(CC(=O)O)OB2O
InChIInChI=1S/C16H17BN2O6/c1-9(2)23-12-6-10(24-14-8-18-3-4-19-14)5-11-16(12)13(7-15(20)21)25-17(11)22/h3-6,8-9,13,22H,7H2,1-2H3,(H,20,21)
InChIKeyMPQLKFPTUIOEHY-UHFFFAOYSA-N
MW344.13 g/mol
LogP1.29
Rot. Bonds6

About 2-(1-hydroxy-4-propan-2-yloxy-6-pyrazin-2-yloxy-3H-2,1-benzoxaborol-3-yl)acetic acid

2-(1-hydroxy-4-propan-2-yloxy-6-pyrazin-2-yloxy-3H-2,1-benzoxaborol-3-yl)acetic acid (PubChem CID 50923241) has the molecular formula C16H17BN2O6 and a molecular weight of 344.13 g/mol. Its IUPAC name is 2-(1-hydroxy-4-propan-2-yloxy-6-pyrazin-2-yloxy-3H-2,1-benzoxaborol-3-yl)acetic acid.

Molecular Properties

Compound Name2-(1-hydroxy-4-propan-2-yloxy-6-pyrazin-2-yloxy-3H-2,1-benzoxaborol-3-yl)acetic acid
PubChem CID50923241
Molecular FormulaC16H17BN2O6
Molecular Weight344.13 g/mol
Exact Mass344.12
IUPAC Name2-(1-hydroxy-4-propan-2-yloxy-6-pyrazin-2-yloxy-3H-2,1-benzoxaborol-3-yl)acetic acid
SMILESCC(C)Oc1cc(Oc2cnccn2)cc2c1C(CC(=O)O)OB2O
InChIInChI=1S/C16H17BN2O6/c1-9(2)23-12-6-10(24-14-8-18-3-4-19-14)5-11-16(12)13(7-15(20)21)25-17(11)22/h3-6,8-9,13,22H,7H2,1-2H3,(H,20,21)
InChIKeyMPQLKFPTUIOEHY-UHFFFAOYSA-N
XLogP1.29
TPSA111.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.13
LogP ≤ 51.29
H-Bond Donors ≤ 52
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-(1-hydroxy-4-propan-2-yloxy-6-pyrazin-2-yloxy-3H-2,1-benzoxaborol-3-yl)acetic acid?
The IUPAC name of 2-(1-hydroxy-4-propan-2-yloxy-6-pyrazin-2-yloxy-3H-2,1-benzoxaborol-3-yl)acetic acid (CID 50923241) is 2-(1-hydroxy-4-propan-2-yloxy-6-pyrazin-2-yloxy-3H-2,1-benzoxaborol-3-yl)acetic acid.
What is the SMILES notation for 2-(1-hydroxy-4-propan-2-yloxy-6-pyrazin-2-yloxy-3H-2,1-benzoxaborol-3-yl)acetic acid?
The canonical SMILES for 2-(1-hydroxy-4-propan-2-yloxy-6-pyrazin-2-yloxy-3H-2,1-benzoxaborol-3-yl)acetic acid is CC(C)Oc1cc(Oc2cnccn2)cc2c1C(CC(=O)O)OB2O.
What is the InChIKey of 2-(1-hydroxy-4-propan-2-yloxy-6-pyrazin-2-yloxy-3H-2,1-benzoxaborol-3-yl)acetic acid?
The InChIKey is MPQLKFPTUIOEHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BN2O6/c1-9(2)23-12-6-10(24-14-8-18-3-4-19-14)5-11-16(12)13(7-15(20)21)25-17(11)22/h3-6,8-9,13,22H,7H2,1-2H3,(H,20,21).
What are the key properties of 2-(1-hydroxy-4-propan-2-yloxy-6-pyrazin-2-yloxy-3H-2,1-benzoxaborol-3-yl)acetic acid?
2-(1-hydroxy-4-propan-2-yloxy-6-pyrazin-2-yloxy-3H-2,1-benzoxaborol-3-yl)acetic acid has a molecular weight of 344.13 g/mol, XLogP of 1.29, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-hydroxy-4-propan-2-yloxy-6-pyrazin-2-yloxy-3H-2,1-benzoxaborol-3-yl)acetic acid is sourced from PubChem (CID 50923241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).