(4-tert-butylphenyl) 3,5-dimethyl-1,2-oxazole-4-carboxylate

C16H19NO3 — CID 2741528

IUPAC(4-tert-butylphenyl) 3,5-dimethyl-1,2-oxazole-4-carboxylate
SMILESCc1noc(C)c1C(=O)Oc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C16H19NO3/c1-10-14(11(2)20-17-10)15(18)19-13-8-6-12(7-9-13)16(3,4)5/h6-9H,1-5H3
InChIKeyOHIIPCLMYSFBTK-UHFFFAOYSA-N
MW273.33 g/mol
LogP3.81
Rot. Bonds2

About (4-tert-butylphenyl) 3,5-dimethyl-1,2-oxazole-4-carboxylate

(4-tert-butylphenyl) 3,5-dimethyl-1,2-oxazole-4-carboxylate (PubChem CID 2741528) has the molecular formula C16H19NO3 and a molecular weight of 273.33 g/mol. Its IUPAC name is (4-tert-butylphenyl) 3,5-dimethyl-1,2-oxazole-4-carboxylate.

Molecular Properties

Compound Name(4-tert-butylphenyl) 3,5-dimethyl-1,2-oxazole-4-carboxylate
PubChem CID2741528
Molecular FormulaC16H19NO3
Molecular Weight273.33 g/mol
Exact Mass273.14
IUPAC Name(4-tert-butylphenyl) 3,5-dimethyl-1,2-oxazole-4-carboxylate
SMILESCc1noc(C)c1C(=O)Oc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C16H19NO3/c1-10-14(11(2)20-17-10)15(18)19-13-8-6-12(7-9-13)16(3,4)5/h6-9H,1-5H3
InChIKeyOHIIPCLMYSFBTK-UHFFFAOYSA-N
XLogP3.81
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (4-tert-butylphenyl) 3,5-dimethyl-1,2-oxazole-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4-tert-butylphenyl) 3,5-dimethyl-1,2-oxazole-4-carboxylate?
The IUPAC name of (4-tert-butylphenyl) 3,5-dimethyl-1,2-oxazole-4-carboxylate (CID 2741528) is (4-tert-butylphenyl) 3,5-dimethyl-1,2-oxazole-4-carboxylate.
What is the SMILES notation for (4-tert-butylphenyl) 3,5-dimethyl-1,2-oxazole-4-carboxylate?
The canonical SMILES for (4-tert-butylphenyl) 3,5-dimethyl-1,2-oxazole-4-carboxylate is Cc1noc(C)c1C(=O)Oc1ccc(C(C)(C)C)cc1.
What is the InChIKey of (4-tert-butylphenyl) 3,5-dimethyl-1,2-oxazole-4-carboxylate?
The InChIKey is OHIIPCLMYSFBTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO3/c1-10-14(11(2)20-17-10)15(18)19-13-8-6-12(7-9-13)16(3,4)5/h6-9H,1-5H3.
What are the key properties of (4-tert-butylphenyl) 3,5-dimethyl-1,2-oxazole-4-carboxylate?
(4-tert-butylphenyl) 3,5-dimethyl-1,2-oxazole-4-carboxylate has a molecular weight of 273.33 g/mol, XLogP of 3.81, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-tert-butylphenyl) 3,5-dimethyl-1,2-oxazole-4-carboxylate is sourced from PubChem (CID 2741528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).