3-(2-oxo-3H-1,3-benzoxazol-7-yl)butanoic acid

C11H11NO4 — CID 83889831

IUPAC3-(2-oxo-3H-1,3-benzoxazol-7-yl)butanoic acid
SMILESCC(CC(=O)O)c1cccc2[nH]c(=O)oc12
InChIInChI=1S/C11H11NO4/c1-6(5-9(13)14)7-3-2-4-8-10(7)16-11(15)12-8/h2-4,6H,5H2,1H3,(H,12,15)(H,13,14)
InChIKeyICRRBFYSIDOWGA-UHFFFAOYSA-N
MW221.21 g/mol
LogP1.70
Rot. Bonds3

About 3-(2-oxo-3H-1,3-benzoxazol-7-yl)butanoic acid

3-(2-oxo-3H-1,3-benzoxazol-7-yl)butanoic acid (PubChem CID 83889831) has the molecular formula C11H11NO4 and a molecular weight of 221.21 g/mol. Its IUPAC name is 3-(2-oxo-3H-1,3-benzoxazol-7-yl)butanoic acid.

Molecular Properties

Compound Name3-(2-oxo-3H-1,3-benzoxazol-7-yl)butanoic acid
PubChem CID83889831
Molecular FormulaC11H11NO4
Molecular Weight221.21 g/mol
Exact Mass221.07
IUPAC Name3-(2-oxo-3H-1,3-benzoxazol-7-yl)butanoic acid
SMILESCC(CC(=O)O)c1cccc2[nH]c(=O)oc12
InChIInChI=1S/C11H11NO4/c1-6(5-9(13)14)7-3-2-4-8-10(7)16-11(15)12-8/h2-4,6H,5H2,1H3,(H,12,15)(H,13,14)
InChIKeyICRRBFYSIDOWGA-UHFFFAOYSA-N
XLogP1.70
TPSA83.30 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.21
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-(2-oxo-3H-1,3-benzoxazol-7-yl)butanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(2-oxo-3H-1,3-benzoxazol-7-yl)butanoic acid?
The IUPAC name of 3-(2-oxo-3H-1,3-benzoxazol-7-yl)butanoic acid (CID 83889831) is 3-(2-oxo-3H-1,3-benzoxazol-7-yl)butanoic acid.
What is the SMILES notation for 3-(2-oxo-3H-1,3-benzoxazol-7-yl)butanoic acid?
The canonical SMILES for 3-(2-oxo-3H-1,3-benzoxazol-7-yl)butanoic acid is CC(CC(=O)O)c1cccc2[nH]c(=O)oc12.
What is the InChIKey of 3-(2-oxo-3H-1,3-benzoxazol-7-yl)butanoic acid?
The InChIKey is ICRRBFYSIDOWGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO4/c1-6(5-9(13)14)7-3-2-4-8-10(7)16-11(15)12-8/h2-4,6H,5H2,1H3,(H,12,15)(H,13,14).
What are the key properties of 3-(2-oxo-3H-1,3-benzoxazol-7-yl)butanoic acid?
3-(2-oxo-3H-1,3-benzoxazol-7-yl)butanoic acid has a molecular weight of 221.21 g/mol, XLogP of 1.70, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-oxo-3H-1,3-benzoxazol-7-yl)butanoic acid is sourced from PubChem (CID 83889831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).