tert-butyl 2-oxo-3H-1,3-oxazole-4-carboxylate

C8H11NO4 — CID 14342199

IUPACtert-butyl 2-oxo-3H-1,3-oxazole-4-carboxylate
SMILESCC(C)(C)OC(=O)c1coc(=O)[nH]1
InChIInChI=1S/C8H11NO4/c1-8(2,3)13-6(10)5-4-12-7(11)9-5/h4H,1-3H3,(H,9,11)
InChIKeyBIZVCADQEDIPQX-UHFFFAOYSA-N
MW185.18 g/mol
LogP0.92
Rot. Bonds1

About tert-butyl 2-oxo-3H-1,3-oxazole-4-carboxylate

tert-butyl 2-oxo-3H-1,3-oxazole-4-carboxylate (PubChem CID 14342199) has the molecular formula C8H11NO4 and a molecular weight of 185.18 g/mol. Its IUPAC name is tert-butyl 2-oxo-3H-1,3-oxazole-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-oxo-3H-1,3-oxazole-4-carboxylate
PubChem CID14342199
Molecular FormulaC8H11NO4
Molecular Weight185.18 g/mol
Exact Mass185.07
IUPAC Nametert-butyl 2-oxo-3H-1,3-oxazole-4-carboxylate
SMILESCC(C)(C)OC(=O)c1coc(=O)[nH]1
InChIInChI=1S/C8H11NO4/c1-8(2,3)13-6(10)5-4-12-7(11)9-5/h4H,1-3H3,(H,9,11)
InChIKeyBIZVCADQEDIPQX-UHFFFAOYSA-N
XLogP0.92
TPSA72.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.18
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl 2-oxo-3H-1,3-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 tert-butyl 2-oxo-3H-1,3-oxazole-4-carboxylate?
The IUPAC name of tert-butyl 2-oxo-3H-1,3-oxazole-4-carboxylate (CID 14342199) is tert-butyl 2-oxo-3H-1,3-oxazole-4-carboxylate.
What is the SMILES notation for tert-butyl 2-oxo-3H-1,3-oxazole-4-carboxylate?
The canonical SMILES for tert-butyl 2-oxo-3H-1,3-oxazole-4-carboxylate is CC(C)(C)OC(=O)c1coc(=O)[nH]1.
What is the InChIKey of tert-butyl 2-oxo-3H-1,3-oxazole-4-carboxylate?
The InChIKey is BIZVCADQEDIPQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO4/c1-8(2,3)13-6(10)5-4-12-7(11)9-5/h4H,1-3H3,(H,9,11).
What are the key properties of tert-butyl 2-oxo-3H-1,3-oxazole-4-carboxylate?
tert-butyl 2-oxo-3H-1,3-oxazole-4-carboxylate has a molecular weight of 185.18 g/mol, XLogP of 0.92, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-oxo-3H-1,3-oxazole-4-carboxylate is sourced from PubChem (CID 14342199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).