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

C8H13NO2 — CID 10397039

IUPAC3-tert-butyl-4-methyl-4H-1,2-oxazol-5-one
SMILESCC1C(=O)ON=C1C(C)(C)C
InChIInChI=1S/C8H13NO2/c1-5-6(8(2,3)4)9-11-7(5)10/h5H,1-4H3
InChIKeyJGQGLZMTQUDUQX-UHFFFAOYSA-N
MW155.20 g/mol
LogP1.58
Rot. Bonds

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

3-tert-butyl-4-methyl-4H-1,2-oxazol-5-one (PubChem CID 10397039) has the molecular formula C8H13NO2 and a molecular weight of 155.20 g/mol. Its IUPAC name is 3-tert-butyl-4-methyl-4H-1,2-oxazol-5-one.

Molecular Properties

Compound Name3-tert-butyl-4-methyl-4H-1,2-oxazol-5-one
PubChem CID10397039
Molecular FormulaC8H13NO2
Molecular Weight155.20 g/mol
Exact Mass155.09
IUPAC Name3-tert-butyl-4-methyl-4H-1,2-oxazol-5-one
SMILESCC1C(=O)ON=C1C(C)(C)C
InChIInChI=1S/C8H13NO2/c1-5-6(8(2,3)4)9-11-7(5)10/h5H,1-4H3
InChIKeyJGQGLZMTQUDUQX-UHFFFAOYSA-N
XLogP1.58
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.20
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'oxime_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-4-methyl-4H-1,2-oxazol-5-one?
The IUPAC name of 3-tert-butyl-4-methyl-4H-1,2-oxazol-5-one (CID 10397039) is 3-tert-butyl-4-methyl-4H-1,2-oxazol-5-one.
What is the SMILES notation for 3-tert-butyl-4-methyl-4H-1,2-oxazol-5-one?
The canonical SMILES for 3-tert-butyl-4-methyl-4H-1,2-oxazol-5-one is CC1C(=O)ON=C1C(C)(C)C.
What is the InChIKey of 3-tert-butyl-4-methyl-4H-1,2-oxazol-5-one?
The InChIKey is JGQGLZMTQUDUQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO2/c1-5-6(8(2,3)4)9-11-7(5)10/h5H,1-4H3.
What are the key properties of 3-tert-butyl-4-methyl-4H-1,2-oxazol-5-one?
3-tert-butyl-4-methyl-4H-1,2-oxazol-5-one has a molecular weight of 155.20 g/mol, XLogP of 1.58, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-4-methyl-4H-1,2-oxazol-5-one is sourced from PubChem (CID 10397039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).