3-tert-butyl-5-phenyl-1,3-oxazol-3-ium

C13H16NO+ — CID 155615330

IUPAC3-tert-butyl-5-phenyl-1,3-oxazol-3-ium
SMILESCC(C)(C)[n+]1coc(-c2ccccc2)c1
InChIInChI=1S/C13H16NO/c1-13(2,3)14-9-12(15-10-14)11-7-5-4-6-8-11/h4-10H,1-3H3/q+1
InChIKeyKSUZDVNLYUXSOH-UHFFFAOYSA-N
MW202.28 g/mol
LogP2.99
Rot. Bonds1

About 3-tert-butyl-5-phenyl-1,3-oxazol-3-ium

3-tert-butyl-5-phenyl-1,3-oxazol-3-ium (PubChem CID 155615330) has the molecular formula C13H16NO+ and a molecular weight of 202.28 g/mol. Its IUPAC name is 3-tert-butyl-5-phenyl-1,3-oxazol-3-ium.

Molecular Properties

Compound Name3-tert-butyl-5-phenyl-1,3-oxazol-3-ium
PubChem CID155615330
Molecular FormulaC13H16NO+
Molecular Weight202.28 g/mol
Exact Mass202.12
IUPAC Name3-tert-butyl-5-phenyl-1,3-oxazol-3-ium
SMILESCC(C)(C)[n+]1coc(-c2ccccc2)c1
InChIInChI=1S/C13H16NO/c1-13(2,3)14-9-12(15-10-14)11-7-5-4-6-8-11/h4-10H,1-3H3/q+1
InChIKeyKSUZDVNLYUXSOH-UHFFFAOYSA-N
XLogP2.99
TPSA17.02 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.28
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-5-phenyl-1,3-oxazol-3-ium?
The IUPAC name of 3-tert-butyl-5-phenyl-1,3-oxazol-3-ium (CID 155615330) is 3-tert-butyl-5-phenyl-1,3-oxazol-3-ium.
What is the SMILES notation for 3-tert-butyl-5-phenyl-1,3-oxazol-3-ium?
The canonical SMILES for 3-tert-butyl-5-phenyl-1,3-oxazol-3-ium is CC(C)(C)[n+]1coc(-c2ccccc2)c1.
What is the InChIKey of 3-tert-butyl-5-phenyl-1,3-oxazol-3-ium?
The InChIKey is KSUZDVNLYUXSOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16NO/c1-13(2,3)14-9-12(15-10-14)11-7-5-4-6-8-11/h4-10H,1-3H3/q+1.
What are the key properties of 3-tert-butyl-5-phenyl-1,3-oxazol-3-ium?
3-tert-butyl-5-phenyl-1,3-oxazol-3-ium has a molecular weight of 202.28 g/mol, XLogP of 2.99, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-5-phenyl-1,3-oxazol-3-ium is sourced from PubChem (CID 155615330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).