2-(2-hydroxy-1-phenylethyl)-4,4-dimethyl-1,3-oxazol-5-one

C13H15NO3 — CID 71427696

IUPAC2-(2-hydroxy-1-phenylethyl)-4,4-dimethyl-1,3-oxazol-5-one
SMILESCC1(C)N=C(C(CO)c2ccccc2)OC1=O
InChIInChI=1S/C13H15NO3/c1-13(2)12(16)17-11(14-13)10(8-15)9-6-4-3-5-7-9/h3-7,10,15H,8H2,1-2H3
InChIKeyWXYQBYZAHBLRQP-UHFFFAOYSA-N
MW233.27 g/mol
LogP1.50
Rot. Bonds3

About 2-(2-hydroxy-1-phenylethyl)-4,4-dimethyl-1,3-oxazol-5-one

2-(2-hydroxy-1-phenylethyl)-4,4-dimethyl-1,3-oxazol-5-one (PubChem CID 71427696) has the molecular formula C13H15NO3 and a molecular weight of 233.27 g/mol. Its IUPAC name is 2-(2-hydroxy-1-phenylethyl)-4,4-dimethyl-1,3-oxazol-5-one.

Molecular Properties

Compound Name2-(2-hydroxy-1-phenylethyl)-4,4-dimethyl-1,3-oxazol-5-one
PubChem CID71427696
Molecular FormulaC13H15NO3
Molecular Weight233.27 g/mol
Exact Mass233.11
IUPAC Name2-(2-hydroxy-1-phenylethyl)-4,4-dimethyl-1,3-oxazol-5-one
SMILESCC1(C)N=C(C(CO)c2ccccc2)OC1=O
InChIInChI=1S/C13H15NO3/c1-13(2)12(16)17-11(14-13)10(8-15)9-6-4-3-5-7-9/h3-7,10,15H,8H2,1-2H3
InChIKeyWXYQBYZAHBLRQP-UHFFFAOYSA-N
XLogP1.50
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.27
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(2-hydroxy-1-phenylethyl)-4,4-dimethyl-1,3-oxazol-5-one?
The IUPAC name of 2-(2-hydroxy-1-phenylethyl)-4,4-dimethyl-1,3-oxazol-5-one (CID 71427696) is 2-(2-hydroxy-1-phenylethyl)-4,4-dimethyl-1,3-oxazol-5-one.
What is the SMILES notation for 2-(2-hydroxy-1-phenylethyl)-4,4-dimethyl-1,3-oxazol-5-one?
The canonical SMILES for 2-(2-hydroxy-1-phenylethyl)-4,4-dimethyl-1,3-oxazol-5-one is CC1(C)N=C(C(CO)c2ccccc2)OC1=O.
What is the InChIKey of 2-(2-hydroxy-1-phenylethyl)-4,4-dimethyl-1,3-oxazol-5-one?
The InChIKey is WXYQBYZAHBLRQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO3/c1-13(2)12(16)17-11(14-13)10(8-15)9-6-4-3-5-7-9/h3-7,10,15H,8H2,1-2H3.
What are the key properties of 2-(2-hydroxy-1-phenylethyl)-4,4-dimethyl-1,3-oxazol-5-one?
2-(2-hydroxy-1-phenylethyl)-4,4-dimethyl-1,3-oxazol-5-one has a molecular weight of 233.27 g/mol, XLogP of 1.50, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-hydroxy-1-phenylethyl)-4,4-dimethyl-1,3-oxazol-5-one is sourced from PubChem (CID 71427696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).