2-tert-butyl-4-phenyl-4H-1,3-oxazol-5-one

C13H15NO2 — CID 10943910

IUPAC2-tert-butyl-4-phenyl-4H-1,3-oxazol-5-one
SMILESCC(C)(C)C1=NC(c2ccccc2)C(=O)O1
InChIInChI=1S/C13H15NO2/c1-13(2,3)12-14-10(11(15)16-12)9-7-5-4-6-8-9/h4-8,10H,1-3H3
InChIKeyAUFAFMDUTSYPBO-UHFFFAOYSA-N
MW217.27 g/mol
LogP2.73
Rot. Bonds1

About 2-tert-butyl-4-phenyl-4H-1,3-oxazol-5-one

2-tert-butyl-4-phenyl-4H-1,3-oxazol-5-one (PubChem CID 10943910) has the molecular formula C13H15NO2 and a molecular weight of 217.27 g/mol. Its IUPAC name is 2-tert-butyl-4-phenyl-4H-1,3-oxazol-5-one.

Molecular Properties

Compound Name2-tert-butyl-4-phenyl-4H-1,3-oxazol-5-one
PubChem CID10943910
Molecular FormulaC13H15NO2
Molecular Weight217.27 g/mol
Exact Mass217.11
IUPAC Name2-tert-butyl-4-phenyl-4H-1,3-oxazol-5-one
SMILESCC(C)(C)C1=NC(c2ccccc2)C(=O)O1
InChIInChI=1S/C13H15NO2/c1-13(2,3)12-14-10(11(15)16-12)9-7-5-4-6-8-9/h4-8,10H,1-3H3
InChIKeyAUFAFMDUTSYPBO-UHFFFAOYSA-N
XLogP2.73
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.27
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-phenyl-4H-1,3-oxazol-5-one?
The IUPAC name of 2-tert-butyl-4-phenyl-4H-1,3-oxazol-5-one (CID 10943910) is 2-tert-butyl-4-phenyl-4H-1,3-oxazol-5-one.
What is the SMILES notation for 2-tert-butyl-4-phenyl-4H-1,3-oxazol-5-one?
The canonical SMILES for 2-tert-butyl-4-phenyl-4H-1,3-oxazol-5-one is CC(C)(C)C1=NC(c2ccccc2)C(=O)O1.
What is the InChIKey of 2-tert-butyl-4-phenyl-4H-1,3-oxazol-5-one?
The InChIKey is AUFAFMDUTSYPBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO2/c1-13(2,3)12-14-10(11(15)16-12)9-7-5-4-6-8-9/h4-8,10H,1-3H3.
What are the key properties of 2-tert-butyl-4-phenyl-4H-1,3-oxazol-5-one?
2-tert-butyl-4-phenyl-4H-1,3-oxazol-5-one has a molecular weight of 217.27 g/mol, XLogP of 2.73, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4-phenyl-4H-1,3-oxazol-5-one is sourced from PubChem (CID 10943910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).