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

C7H11NO2 — CID 159667863

IUPAC5-tert-butyl-1,3-oxazol-4-one
SMILESCC(C)(C)C1OC=NC1=O
InChIInChI=1S/C7H11NO2/c1-7(2,3)5-6(9)8-4-10-5/h4-5H,1-3H3
InChIKeyZISGRJNRGWGEGC-UHFFFAOYSA-N
MW141.17 g/mol
LogP0.99
Rot. Bonds

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

5-tert-butyl-1,3-oxazol-4-one (PubChem CID 159667863) has the molecular formula C7H11NO2 and a molecular weight of 141.17 g/mol. Its IUPAC name is 5-tert-butyl-1,3-oxazol-4-one.

Molecular Properties

Compound Name5-tert-butyl-1,3-oxazol-4-one
PubChem CID159667863
Molecular FormulaC7H11NO2
Molecular Weight141.17 g/mol
Exact Mass141.08
IUPAC Name5-tert-butyl-1,3-oxazol-4-one
SMILESCC(C)(C)C1OC=NC1=O
InChIInChI=1S/C7H11NO2/c1-7(2,3)5-6(9)8-4-10-5/h4-5H,1-3H3
InChIKeyZISGRJNRGWGEGC-UHFFFAOYSA-N
XLogP0.99
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 ≤ 50.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

5-(3-ethylicosan-3-yl)-1,3-oxazol-4-one
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5-(2,2-dichloroacetyl)-1,3-oxazol-4-one
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6-tert-butyl-3-phenyl-1,2,4-trioxan-5-one
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(4S,5R)-4,5-ditert-butyl-1,3-dioxolan-2-one
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CID 21387346
2-tert-butylindene-1,3-dione
CID 10081566
5-imino-4-methylpyrazol-3-one
CID 57240701
2-tert-butyl-1,4-oxazepan-3-one
CID 175813772
5-tert-butyl-1,2-oxazolidin-3-one
CID 59581401
3,5-ditert-butyl-3H-furan-2-one
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CID 69328798

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-1,3-oxazol-4-one?
The IUPAC name of 5-tert-butyl-1,3-oxazol-4-one (CID 159667863) is 5-tert-butyl-1,3-oxazol-4-one.
What is the SMILES notation for 5-tert-butyl-1,3-oxazol-4-one?
The canonical SMILES for 5-tert-butyl-1,3-oxazol-4-one is CC(C)(C)C1OC=NC1=O.
What is the InChIKey of 5-tert-butyl-1,3-oxazol-4-one?
The InChIKey is ZISGRJNRGWGEGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11NO2/c1-7(2,3)5-6(9)8-4-10-5/h4-5H,1-3H3.
What are the key properties of 5-tert-butyl-1,3-oxazol-4-one?
5-tert-butyl-1,3-oxazol-4-one has a molecular weight of 141.17 g/mol, XLogP of 0.99, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-1,3-oxazol-4-one is sourced from PubChem (CID 159667863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).