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3-tert-butyl-1,2-oxazole;4-tert-butyl-1,2-oxazole;5-tert-butyl-1,2-oxazole;methane

C22H37N3O3 — CID 159410048

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC3-tert-butyl-1,2-oxazole;4-tert-butyl-1,2-oxazole;5-tert-butyl-1,2-oxazole;methane
SMILESC.CC(C)(C)c1ccno1.CC(C)(C)c1ccon1.CC(C)(C)c1cnoc1
InChIInChI=1S/3C7H11NO.CH4/c1-7(2,3)6-4-8-9-5-6;1-7(2,3)6-4-5-9-8-6;1-7(2,3)6-4-5-8-9-6;/h3*4-5H,1-3H3;1H4
InChIKeyLOLULPUCGHZNNP-UHFFFAOYSA-N
MW391.56 g/mol
LogP6.55
Rot. Bonds

About 3-tert-butyl-1,2-oxazole;4-tert-butyl-1,2-oxazole;5-tert-butyl-1,2-oxazole;methane

3-tert-butyl-1,2-oxazole;4-tert-butyl-1,2-oxazole;5-tert-butyl-1,2-oxazole;methane (PubChem CID 159410048) has the molecular formula C22H37N3O3 and a molecular weight of 391.56 g/mol. Its IUPAC name is 3-tert-butyl-1,2-oxazole;4-tert-butyl-1,2-oxazole;5-tert-butyl-1,2-oxazole;methane.

Molecular Properties

Compound Name3-tert-butyl-1,2-oxazole;4-tert-butyl-1,2-oxazole;5-tert-butyl-1,2-oxazole;methane
PubChem CID159410048
Molecular FormulaC22H37N3O3
Molecular Weight391.56 g/mol
Exact Mass391.28
IUPAC Name3-tert-butyl-1,2-oxazole;4-tert-butyl-1,2-oxazole;5-tert-butyl-1,2-oxazole;methane
SMILESC.CC(C)(C)c1ccno1.CC(C)(C)c1ccon1.CC(C)(C)c1cnoc1
InChIInChI=1S/3C7H11NO.CH4/c1-7(2,3)6-4-8-9-5-6;1-7(2,3)6-4-5-9-8-6;1-7(2,3)6-4-5-8-9-6;/h3*4-5H,1-3H3;1H4
InChIKeyLOLULPUCGHZNNP-UHFFFAOYSA-N
XLogP6.55
TPSA78.09 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.56
LogP ≤ 56.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-1,2-oxazole;4-tert-butyl-1,2-oxazole;5-tert-butyl-1,2-oxazole;methane?
The IUPAC name of 3-tert-butyl-1,2-oxazole;4-tert-butyl-1,2-oxazole;5-tert-butyl-1,2-oxazole;methane (CID 159410048) is 3-tert-butyl-1,2-oxazole;4-tert-butyl-1,2-oxazole;5-tert-butyl-1,2-oxazole;methane.
What is the SMILES notation for 3-tert-butyl-1,2-oxazole;4-tert-butyl-1,2-oxazole;5-tert-butyl-1,2-oxazole;methane?
The canonical SMILES for 3-tert-butyl-1,2-oxazole;4-tert-butyl-1,2-oxazole;5-tert-butyl-1,2-oxazole;methane is C.CC(C)(C)c1ccno1.CC(C)(C)c1ccon1.CC(C)(C)c1cnoc1.
What is the InChIKey of 3-tert-butyl-1,2-oxazole;4-tert-butyl-1,2-oxazole;5-tert-butyl-1,2-oxazole;methane?
The InChIKey is LOLULPUCGHZNNP-UHFFFAOYSA-N. The full InChI is InChI=1S/3C7H11NO.CH4/c1-7(2,3)6-4-8-9-5-6;1-7(2,3)6-4-5-9-8-6;1-7(2,3)6-4-5-8-9-6;/h3*4-5H,1-3H3;1H4.
What are the key properties of 3-tert-butyl-1,2-oxazole;4-tert-butyl-1,2-oxazole;5-tert-butyl-1,2-oxazole;methane?
3-tert-butyl-1,2-oxazole;4-tert-butyl-1,2-oxazole;5-tert-butyl-1,2-oxazole;methane has a molecular weight of 391.56 g/mol, XLogP of 6.55, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-1,2-oxazole;4-tert-butyl-1,2-oxazole;5-tert-butyl-1,2-oxazole;methane is sourced from PubChem (CID 159410048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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