methyl 3-benzoyl-5-methyl-4H-1,2-oxazole-5-carboxylate

C13H13NO4 — CID 122396309

IUPACmethyl 3-benzoyl-5-methyl-4H-1,2-oxazole-5-carboxylate
SMILESCOC(=O)C1(C)CC(C(=O)c2ccccc2)=NO1
InChIInChI=1S/C13H13NO4/c1-13(12(16)17-2)8-10(14-18-13)11(15)9-6-4-3-5-7-9/h3-7H,8H2,1-2H3
InChIKeyFWBVAWHIGHNGTK-UHFFFAOYSA-N
MW247.25 g/mol
LogP1.58
Rot. Bonds3

About methyl 3-benzoyl-5-methyl-4H-1,2-oxazole-5-carboxylate

methyl 3-benzoyl-5-methyl-4H-1,2-oxazole-5-carboxylate (PubChem CID 122396309) has the molecular formula C13H13NO4 and a molecular weight of 247.25 g/mol. Its IUPAC name is methyl 3-benzoyl-5-methyl-4H-1,2-oxazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 3-benzoyl-5-methyl-4H-1,2-oxazole-5-carboxylate
PubChem CID122396309
Molecular FormulaC13H13NO4
Molecular Weight247.25 g/mol
Exact Mass247.08
IUPAC Namemethyl 3-benzoyl-5-methyl-4H-1,2-oxazole-5-carboxylate
SMILESCOC(=O)C1(C)CC(C(=O)c2ccccc2)=NO1
InChIInChI=1S/C13H13NO4/c1-13(12(16)17-2)8-10(14-18-13)11(15)9-6-4-3-5-7-9/h3-7H,8H2,1-2H3
InChIKeyFWBVAWHIGHNGTK-UHFFFAOYSA-N
XLogP1.58
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.25
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 3-benzoyl-5-methyl-4H-1,2-oxazole-5-carboxylate with MolForge

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

Launch Full Analysis

Related Compounds

methyl 3,5-dimethyl-4H-1,2-oxazole-5-carboxylate
CID 544674
methyl 3-(4-bromophenyl)-5-methyl-4H-1,2-oxazole-5-carboxylate
CID 165345349
methyl 5-methyl-3-(N-methyl-C-prop-1-enylcarbonimidoyl)-4H-1,2-oxazole-5-carboxylate
CID 123724423
methyl 5-methyl-3-propan-2-yl-4H-1,2-oxazole-5-carboxylate
CID 167362872
[(E)-1-phenylethylideneamino] 3,5-dimethyl-4H-1,2-oxazole-5-carboxylate
CID 166651653
methyl 3-(bromomethyl)-5-methyl-4H-1,2-oxazole-5-carboxylate
CID 122388954
[(E)-1-phenylethylideneamino] 5-methyl-3-propan-2-yl-4H-1,2-oxazole-5-carboxylate
CID 167387532
benzyl 3,5-dimethyl-4H-1,2-oxazole-5-carboxylate
CID 90192308
methyl (3S)-3-methyl-1-oxo-4H-isochromene-3-carboxylate
CID 907846
5-carbamoyl-5-methyl-4H-1,2-oxazole-3-carboxylic acid
CID 117274241
methyl 2-benzoyloxirane-2-carboxylate
CID 14685242
(5S)-3-(2-methoxyphenyl)-5-methyl-4H-1,2-oxazole-5-carboxylic acid
CID 7263720

Frequently Asked Questions

What is the IUPAC name of methyl 3-benzoyl-5-methyl-4H-1,2-oxazole-5-carboxylate?
The IUPAC name of methyl 3-benzoyl-5-methyl-4H-1,2-oxazole-5-carboxylate (CID 122396309) is methyl 3-benzoyl-5-methyl-4H-1,2-oxazole-5-carboxylate.
What is the SMILES notation for methyl 3-benzoyl-5-methyl-4H-1,2-oxazole-5-carboxylate?
The canonical SMILES for methyl 3-benzoyl-5-methyl-4H-1,2-oxazole-5-carboxylate is COC(=O)C1(C)CC(C(=O)c2ccccc2)=NO1.
What is the InChIKey of methyl 3-benzoyl-5-methyl-4H-1,2-oxazole-5-carboxylate?
The InChIKey is FWBVAWHIGHNGTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO4/c1-13(12(16)17-2)8-10(14-18-13)11(15)9-6-4-3-5-7-9/h3-7H,8H2,1-2H3.
What are the key properties of methyl 3-benzoyl-5-methyl-4H-1,2-oxazole-5-carboxylate?
methyl 3-benzoyl-5-methyl-4H-1,2-oxazole-5-carboxylate has a molecular weight of 247.25 g/mol, XLogP of 1.58, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-benzoyl-5-methyl-4H-1,2-oxazole-5-carboxylate is sourced from PubChem (CID 122396309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).