3-[4-(2-hydroxyphenyl)-4,5-dihydro-1,3-oxazol-2-yl]propanoic acid

C12H13NO4 — CID 84698426

IUPAC3-[4-(2-hydroxyphenyl)-4,5-dihydro-1,3-oxazol-2-yl]propanoic acid
SMILESO=C(O)CCC1=NC(c2ccccc2O)CO1
InChIInChI=1S/C12H13NO4/c14-10-4-2-1-3-8(10)9-7-17-11(13-9)5-6-12(15)16/h1-4,9,14H,5-7H2,(H,15,16)
InChIKeyUWAAUEWILFIBBH-UHFFFAOYSA-N
MW235.24 g/mol
LogP1.73
Rot. Bonds4

About 3-[4-(2-hydroxyphenyl)-4,5-dihydro-1,3-oxazol-2-yl]propanoic acid

3-[4-(2-hydroxyphenyl)-4,5-dihydro-1,3-oxazol-2-yl]propanoic acid (PubChem CID 84698426) has the molecular formula C12H13NO4 and a molecular weight of 235.24 g/mol. Its IUPAC name is 3-[4-(2-hydroxyphenyl)-4,5-dihydro-1,3-oxazol-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-(2-hydroxyphenyl)-4,5-dihydro-1,3-oxazol-2-yl]propanoic acid
PubChem CID84698426
Molecular FormulaC12H13NO4
Molecular Weight235.24 g/mol
Exact Mass235.08
IUPAC Name3-[4-(2-hydroxyphenyl)-4,5-dihydro-1,3-oxazol-2-yl]propanoic acid
SMILESO=C(O)CCC1=NC(c2ccccc2O)CO1
InChIInChI=1S/C12H13NO4/c14-10-4-2-1-3-8(10)9-7-17-11(13-9)5-6-12(15)16/h1-4,9,14H,5-7H2,(H,15,16)
InChIKeyUWAAUEWILFIBBH-UHFFFAOYSA-N
XLogP1.73
TPSA79.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.24
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Analyze 3-[4-(2-hydroxyphenyl)-4,5-dihydro-1,3-oxazol-2-yl]propanoic 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-[4-(2-hydroxyphenyl)-4,5-dihydro-1,3-oxazol-2-yl]propanoic acid?
The IUPAC name of 3-[4-(2-hydroxyphenyl)-4,5-dihydro-1,3-oxazol-2-yl]propanoic acid (CID 84698426) is 3-[4-(2-hydroxyphenyl)-4,5-dihydro-1,3-oxazol-2-yl]propanoic acid.
What is the SMILES notation for 3-[4-(2-hydroxyphenyl)-4,5-dihydro-1,3-oxazol-2-yl]propanoic acid?
The canonical SMILES for 3-[4-(2-hydroxyphenyl)-4,5-dihydro-1,3-oxazol-2-yl]propanoic acid is O=C(O)CCC1=NC(c2ccccc2O)CO1.
What is the InChIKey of 3-[4-(2-hydroxyphenyl)-4,5-dihydro-1,3-oxazol-2-yl]propanoic acid?
The InChIKey is UWAAUEWILFIBBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO4/c14-10-4-2-1-3-8(10)9-7-17-11(13-9)5-6-12(15)16/h1-4,9,14H,5-7H2,(H,15,16).
What are the key properties of 3-[4-(2-hydroxyphenyl)-4,5-dihydro-1,3-oxazol-2-yl]propanoic acid?
3-[4-(2-hydroxyphenyl)-4,5-dihydro-1,3-oxazol-2-yl]propanoic acid has a molecular weight of 235.24 g/mol, XLogP of 1.73, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-hydroxyphenyl)-4,5-dihydro-1,3-oxazol-2-yl]propanoic acid is sourced from PubChem (CID 84698426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).