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

C12H13NO4 — CID 136982319

IUPAC3-[2-(4-hydroxyphenyl)-4,5-dihydro-1,3-oxazol-5-yl]propanoic acid
SMILESO=C(O)CCC1CN=C(c2ccc(O)cc2)O1
InChIInChI=1S/C12H13NO4/c14-9-3-1-8(2-4-9)12-13-7-10(17-12)5-6-11(15)16/h1-4,10,14H,5-7H2,(H,15,16)
InChIKeyHUSAQLHVILOKLB-UHFFFAOYSA-N
MW235.24 g/mol
LogP1.40
Rot. Bonds4

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

3-[2-(4-hydroxyphenyl)-4,5-dihydro-1,3-oxazol-5-yl]propanoic acid (PubChem CID 136982319) has the molecular formula C12H13NO4 and a molecular weight of 235.24 g/mol. Its IUPAC name is 3-[2-(4-hydroxyphenyl)-4,5-dihydro-1,3-oxazol-5-yl]propanoic acid.

Molecular Properties

Compound Name3-[2-(4-hydroxyphenyl)-4,5-dihydro-1,3-oxazol-5-yl]propanoic acid
PubChem CID136982319
Molecular FormulaC12H13NO4
Molecular Weight235.24 g/mol
Exact Mass235.08
IUPAC Name3-[2-(4-hydroxyphenyl)-4,5-dihydro-1,3-oxazol-5-yl]propanoic acid
SMILESO=C(O)CCC1CN=C(c2ccc(O)cc2)O1
InChIInChI=1S/C12H13NO4/c14-9-3-1-8(2-4-9)12-13-7-10(17-12)5-6-11(15)16/h1-4,10,14H,5-7H2,(H,15,16)
InChIKeyHUSAQLHVILOKLB-UHFFFAOYSA-N
XLogP1.40
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 ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

Phenol oxazoline
CID 101287
(S)-5-phenyl-2-(2'-hydroxy phenyl)oxazoline
CID 139255731
3-[2-(3-Fluorophenyl)-4,5-dihydro-1,3-oxazol-5-yl]propanoic acid
CID 115060697
3-[2-(2-Fluorophenyl)-4,5-dihydro-1,3-oxazol-5-yl]propanoic acid
CID 115060733
3-[2-(4-Fluorophenyl)-4,5-dihydro-1,3-oxazol-5-yl]propanoic acid
CID 115060769
4-(4,5-Dihydro-1,3-oxazol-2-yl)cyclohexa-1,2,3,5-tetraen-1-ol
CID 88242686
4-(5-Methyl-4,5-dihydro-1,3-oxazol-2-yl)phenol
CID 135621469
4-(4,5-Dihydro-1,3-oxazol-2-yl)phenol;hydrochloride
CID 135621489
4-(5-Phenyl-4,5-dihydro-1,3-oxazol-2-yl)phenol
CID 135769396
Methyl 2-(4-hydroxyphenyl)-4,5-dihydro-1,3-oxazole-5-carboxylate
CID 135769398
2-(4-Hydroxyphenyl)-3-oxa-1-azaspiro[4.5]dec-1-en-4-one
CID 136335053
Ethyl 2-[2-(4-hydroxyphenyl)-4,5-dihydro-1,3-oxazol-4-yl]acetate
CID 136446988

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-hydroxyphenyl)-4,5-dihydro-1,3-oxazol-5-yl]propanoic acid?
The IUPAC name of 3-[2-(4-hydroxyphenyl)-4,5-dihydro-1,3-oxazol-5-yl]propanoic acid (CID 136982319) is 3-[2-(4-hydroxyphenyl)-4,5-dihydro-1,3-oxazol-5-yl]propanoic acid.
What is the SMILES notation for 3-[2-(4-hydroxyphenyl)-4,5-dihydro-1,3-oxazol-5-yl]propanoic acid?
The canonical SMILES for 3-[2-(4-hydroxyphenyl)-4,5-dihydro-1,3-oxazol-5-yl]propanoic acid is O=C(O)CCC1CN=C(c2ccc(O)cc2)O1.
What is the InChIKey of 3-[2-(4-hydroxyphenyl)-4,5-dihydro-1,3-oxazol-5-yl]propanoic acid?
The InChIKey is HUSAQLHVILOKLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO4/c14-9-3-1-8(2-4-9)12-13-7-10(17-12)5-6-11(15)16/h1-4,10,14H,5-7H2,(H,15,16).
What are the key properties of 3-[2-(4-hydroxyphenyl)-4,5-dihydro-1,3-oxazol-5-yl]propanoic acid?
3-[2-(4-hydroxyphenyl)-4,5-dihydro-1,3-oxazol-5-yl]propanoic acid has a molecular weight of 235.24 g/mol, XLogP of 1.40, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-hydroxyphenyl)-4,5-dihydro-1,3-oxazol-5-yl]propanoic acid is sourced from PubChem (CID 136982319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).