tert-butyl 5-oxo-1,4-dihydroimidazole-2-carboxylate

C8H12N2O3 — CID 67400962

IUPACtert-butyl 5-oxo-1,4-dihydroimidazole-2-carboxylate
SMILESCC(C)(C)OC(=O)C1=NCC(=O)N1
InChIInChI=1S/C8H12N2O3/c1-8(2,3)13-7(12)6-9-4-5(11)10-6/h4H2,1-3H3,(H,9,10,11)
InChIKeyAIPLDRHXBHJEPW-UHFFFAOYSA-N
MW184.19 g/mol
LogP-0.14
Rot. Bonds1

About tert-butyl 5-oxo-1,4-dihydroimidazole-2-carboxylate

tert-butyl 5-oxo-1,4-dihydroimidazole-2-carboxylate (PubChem CID 67400962) has the molecular formula C8H12N2O3 and a molecular weight of 184.19 g/mol. Its IUPAC name is tert-butyl 5-oxo-1,4-dihydroimidazole-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-oxo-1,4-dihydroimidazole-2-carboxylate
PubChem CID67400962
Molecular FormulaC8H12N2O3
Molecular Weight184.19 g/mol
Exact Mass184.08
IUPAC Nametert-butyl 5-oxo-1,4-dihydroimidazole-2-carboxylate
SMILESCC(C)(C)OC(=O)C1=NCC(=O)N1
InChIInChI=1S/C8H12N2O3/c1-8(2,3)13-7(12)6-9-4-5(11)10-6/h4H2,1-3H3,(H,9,10,11)
InChIKeyAIPLDRHXBHJEPW-UHFFFAOYSA-N
XLogP-0.14
TPSA67.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.19
LogP ≤ 5-0.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl 5-oxo-1,4-dihydroimidazole-2-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 5-oxo-1,4-dihydroimidazole-2-carboxylate?
The IUPAC name of tert-butyl 5-oxo-1,4-dihydroimidazole-2-carboxylate (CID 67400962) is tert-butyl 5-oxo-1,4-dihydroimidazole-2-carboxylate.
What is the SMILES notation for tert-butyl 5-oxo-1,4-dihydroimidazole-2-carboxylate?
The canonical SMILES for tert-butyl 5-oxo-1,4-dihydroimidazole-2-carboxylate is CC(C)(C)OC(=O)C1=NCC(=O)N1.
What is the InChIKey of tert-butyl 5-oxo-1,4-dihydroimidazole-2-carboxylate?
The InChIKey is AIPLDRHXBHJEPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O3/c1-8(2,3)13-7(12)6-9-4-5(11)10-6/h4H2,1-3H3,(H,9,10,11).
What are the key properties of tert-butyl 5-oxo-1,4-dihydroimidazole-2-carboxylate?
tert-butyl 5-oxo-1,4-dihydroimidazole-2-carboxylate has a molecular weight of 184.19 g/mol, XLogP of -0.14, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-oxo-1,4-dihydroimidazole-2-carboxylate is sourced from PubChem (CID 67400962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).