3-(1-hydroxy-5-methyl-3H-2,1-benzoxaborol-7-yl)propanoic acid

C11H13BO4 — CID 57395071

IUPAC3-(1-hydroxy-5-methyl-3H-2,1-benzoxaborol-7-yl)propanoic acid
SMILESCc1cc(CCC(=O)O)c2c(c1)COB2O
InChIInChI=1S/C11H13BO4/c1-7-4-8(2-3-10(13)14)11-9(5-7)6-16-12(11)15/h4-5,15H,2-3,6H2,1H3,(H,13,14)
InChIKeyIIXMIAXJLYLBAO-UHFFFAOYSA-N
MW220.03 g/mol
LogP0.23
Rot. Bonds3

About 3-(1-hydroxy-5-methyl-3H-2,1-benzoxaborol-7-yl)propanoic acid

3-(1-hydroxy-5-methyl-3H-2,1-benzoxaborol-7-yl)propanoic acid (PubChem CID 57395071) has the molecular formula C11H13BO4 and a molecular weight of 220.03 g/mol. Its IUPAC name is 3-(1-hydroxy-5-methyl-3H-2,1-benzoxaborol-7-yl)propanoic acid.

Molecular Properties

Compound Name3-(1-hydroxy-5-methyl-3H-2,1-benzoxaborol-7-yl)propanoic acid
PubChem CID57395071
Molecular FormulaC11H13BO4
Molecular Weight220.03 g/mol
Exact Mass220.09
IUPAC Name3-(1-hydroxy-5-methyl-3H-2,1-benzoxaborol-7-yl)propanoic acid
SMILESCc1cc(CCC(=O)O)c2c(c1)COB2O
InChIInChI=1S/C11H13BO4/c1-7-4-8(2-3-10(13)14)11-9(5-7)6-16-12(11)15/h4-5,15H,2-3,6H2,1H3,(H,13,14)
InChIKeyIIXMIAXJLYLBAO-UHFFFAOYSA-N
XLogP0.23
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.03
LogP ≤ 50.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-(1-hydroxy-5-methyl-3H-2,1-benzoxaborol-7-yl)propanoic acid?
The IUPAC name of 3-(1-hydroxy-5-methyl-3H-2,1-benzoxaborol-7-yl)propanoic acid (CID 57395071) is 3-(1-hydroxy-5-methyl-3H-2,1-benzoxaborol-7-yl)propanoic acid.
What is the SMILES notation for 3-(1-hydroxy-5-methyl-3H-2,1-benzoxaborol-7-yl)propanoic acid?
The canonical SMILES for 3-(1-hydroxy-5-methyl-3H-2,1-benzoxaborol-7-yl)propanoic acid is Cc1cc(CCC(=O)O)c2c(c1)COB2O.
What is the InChIKey of 3-(1-hydroxy-5-methyl-3H-2,1-benzoxaborol-7-yl)propanoic acid?
The InChIKey is IIXMIAXJLYLBAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BO4/c1-7-4-8(2-3-10(13)14)11-9(5-7)6-16-12(11)15/h4-5,15H,2-3,6H2,1H3,(H,13,14).
What are the key properties of 3-(1-hydroxy-5-methyl-3H-2,1-benzoxaborol-7-yl)propanoic acid?
3-(1-hydroxy-5-methyl-3H-2,1-benzoxaborol-7-yl)propanoic acid has a molecular weight of 220.03 g/mol, XLogP of 0.23, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-hydroxy-5-methyl-3H-2,1-benzoxaborol-7-yl)propanoic acid is sourced from PubChem (CID 57395071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).