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

C7H11NO2 — CID 58573278

IUPAC4-tert-butyl-5H-1,3-oxazol-2-one
SMILESCC(C)(C)C1=NC(=O)OC1
InChIInChI=1S/C7H11NO2/c1-7(2,3)5-4-10-6(9)8-5/h4H2,1-3H3
InChIKeyASMMJDODLCEJIC-UHFFFAOYSA-N
MW141.17 g/mol
LogP1.62
Rot. Bonds

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

4-tert-butyl-5H-1,3-oxazol-2-one (PubChem CID 58573278) has the molecular formula C7H11NO2 and a molecular weight of 141.17 g/mol. Its IUPAC name is 4-tert-butyl-5H-1,3-oxazol-2-one.

Molecular Properties

Compound Name4-tert-butyl-5H-1,3-oxazol-2-one
PubChem CID58573278
Molecular FormulaC7H11NO2
Molecular Weight141.17 g/mol
Exact Mass141.08
IUPAC Name4-tert-butyl-5H-1,3-oxazol-2-one
SMILESCC(C)(C)C1=NC(=O)OC1
InChIInChI=1S/C7H11NO2/c1-7(2,3)5-4-10-6(9)8-5/h4H2,1-3H3
InChIKeyASMMJDODLCEJIC-UHFFFAOYSA-N
XLogP1.62
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500141.17
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 4-tert-butyl-5H-1,3-oxazol-2-one 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 4-tert-butyl-5H-1,3-oxazol-2-one?
The IUPAC name of 4-tert-butyl-5H-1,3-oxazol-2-one (CID 58573278) is 4-tert-butyl-5H-1,3-oxazol-2-one.
What is the SMILES notation for 4-tert-butyl-5H-1,3-oxazol-2-one?
The canonical SMILES for 4-tert-butyl-5H-1,3-oxazol-2-one is CC(C)(C)C1=NC(=O)OC1.
What is the InChIKey of 4-tert-butyl-5H-1,3-oxazol-2-one?
The InChIKey is ASMMJDODLCEJIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11NO2/c1-7(2,3)5-4-10-6(9)8-5/h4H2,1-3H3.
What are the key properties of 4-tert-butyl-5H-1,3-oxazol-2-one?
4-tert-butyl-5H-1,3-oxazol-2-one has a molecular weight of 141.17 g/mol, XLogP of 1.62, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-5H-1,3-oxazol-2-one is sourced from PubChem (CID 58573278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).