3-tert-butyl-2H-1,3-oxazole

C7H13NO — CID 58596466

IUPAC3-tert-butyl-2H-1,3-oxazole
SMILESCC(C)(C)N1C=COC1
InChIInChI=1S/C7H13NO/c1-7(2,3)8-4-5-9-6-8/h4-5H,6H2,1-3H3
InChIKeyUZSOORJVBRLHSF-UHFFFAOYSA-N
MW127.19 g/mol
LogP1.55
Rot. Bonds

About 3-tert-butyl-2H-1,3-oxazole

3-tert-butyl-2H-1,3-oxazole (PubChem CID 58596466) has the molecular formula C7H13NO and a molecular weight of 127.19 g/mol. Its IUPAC name is 3-tert-butyl-2H-1,3-oxazole.

Molecular Properties

Compound Name3-tert-butyl-2H-1,3-oxazole
PubChem CID58596466
Molecular FormulaC7H13NO
Molecular Weight127.19 g/mol
Exact Mass127.10
IUPAC Name3-tert-butyl-2H-1,3-oxazole
SMILESCC(C)(C)N1C=COC1
InChIInChI=1S/C7H13NO/c1-7(2,3)8-4-5-9-6-8/h4-5H,6H2,1-3H3
InChIKeyUZSOORJVBRLHSF-UHFFFAOYSA-N
XLogP1.55
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500127.19
LogP ≤ 51.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

N-methyl oxazoline
CID 19079310
N-ethyl oxazole
CID 23317920
3,3-dimethyl-2H-1,3-oxazol-3-ium
CID 18431014
3-tert-butyl-2-methyl-2H-1,3-oxazole
CID 20406521
3-propan-2-yl-2H-1,3-oxazole
CID 22091757
2,2,3-Trimethyl-1,3-oxazole
CID 53886740
3,3-diethyl-2H-1,3-oxazol-3-ium
CID 54203737
2,3-dimethyl-2H-1,3-oxazole
CID 54347933
3-Methyl-2-methylidene-1,3-oxazole
CID 59815583
3-Tert-butyl-2-methylidene-1,3-oxazole
CID 59831180
3-propyl-2H-1,3-oxazole
CID 67120824
3-butyl-2H-1,3-oxazole
CID 67120826

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-2H-1,3-oxazole?
The IUPAC name of 3-tert-butyl-2H-1,3-oxazole (CID 58596466) is 3-tert-butyl-2H-1,3-oxazole.
What is the SMILES notation for 3-tert-butyl-2H-1,3-oxazole?
The canonical SMILES for 3-tert-butyl-2H-1,3-oxazole is CC(C)(C)N1C=COC1.
What is the InChIKey of 3-tert-butyl-2H-1,3-oxazole?
The InChIKey is UZSOORJVBRLHSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO/c1-7(2,3)8-4-5-9-6-8/h4-5H,6H2,1-3H3.
What are the key properties of 3-tert-butyl-2H-1,3-oxazole?
3-tert-butyl-2H-1,3-oxazole has a molecular weight of 127.19 g/mol, XLogP of 1.55, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-2H-1,3-oxazole is sourced from PubChem (CID 58596466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).