methyl 5-methyl-3-phenyl-2H-1,2-oxazole-5-carboxylate

C12H13NO3 — CID 91160096

IUPACmethyl 5-methyl-3-phenyl-2H-1,2-oxazole-5-carboxylate
SMILESCOC(=O)C1(C)C=C(c2ccccc2)NO1
InChIInChI=1S/C12H13NO3/c1-12(11(14)15-2)8-10(13-16-12)9-6-4-3-5-7-9/h3-8,13H,1-2H3
InChIKeyWFSDRNOGVKOQFR-UHFFFAOYSA-N
MW219.24 g/mol
LogP1.49
Rot. Bonds2

About methyl 5-methyl-3-phenyl-2H-1,2-oxazole-5-carboxylate

methyl 5-methyl-3-phenyl-2H-1,2-oxazole-5-carboxylate (PubChem CID 91160096) has the molecular formula C12H13NO3 and a molecular weight of 219.24 g/mol. Its IUPAC name is methyl 5-methyl-3-phenyl-2H-1,2-oxazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 5-methyl-3-phenyl-2H-1,2-oxazole-5-carboxylate
PubChem CID91160096
Molecular FormulaC12H13NO3
Molecular Weight219.24 g/mol
Exact Mass219.09
IUPAC Namemethyl 5-methyl-3-phenyl-2H-1,2-oxazole-5-carboxylate
SMILESCOC(=O)C1(C)C=C(c2ccccc2)NO1
InChIInChI=1S/C12H13NO3/c1-12(11(14)15-2)8-10(13-16-12)9-6-4-3-5-7-9/h3-8,13H,1-2H3
InChIKeyWFSDRNOGVKOQFR-UHFFFAOYSA-N
XLogP1.49
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.24
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-Phenyl-4-methyl-5-hydroxy-isoxazole
CID 576162
3-(2-Fluorophenyl)-2,5-dihydro-1,2-oxazole-5-carboxylic acid
CID 56980972
3-(4-Fluorophenyl)-2,5-dihydro-1,2-oxazole-5-carboxylic acid
CID 57054153
3-(3-Fluorophenyl)-2,5-dihydro-1,2-oxazole-5-carboxylic acid
CID 57260376
Methyl 3-[3-(trifluoromethyl)phenyl]-2,5-dihydro-1,2-oxazole-5-carboxylate
CID 91470250
5-methyl-3-phenyl-2H-1,2-oxazole-5-carboxylic acid
CID 19976915
Methyl 3-(4-chlorophenyl)-2,5-dihydro-1,2-oxazole-5-carboxylate
CID 57004507
3-Phenyl-2,5-dihydro-1,2-oxazole-5-carboxylic acid
CID 57036549
Propan-2-yl 3-(4-chlorophenyl)-2,5-dihydro-1,2-oxazole-5-carboxylate
CID 57042460
Methyl 3-(3-cyanophenyl)-4-methyl-2,5-dihydro-1,2-oxazole-5-carboxylate
CID 57076786
4-(Methoxyamino)-4-phenylbut-3-enoic acid
CID 57132656
Methyl 3-(3-aminophenyl)-2,5-dihydro-1,2-oxazole-5-carboxylate
CID 90988641

Frequently Asked Questions

What is the IUPAC name of methyl 5-methyl-3-phenyl-2H-1,2-oxazole-5-carboxylate?
The IUPAC name of methyl 5-methyl-3-phenyl-2H-1,2-oxazole-5-carboxylate (CID 91160096) is methyl 5-methyl-3-phenyl-2H-1,2-oxazole-5-carboxylate.
What is the SMILES notation for methyl 5-methyl-3-phenyl-2H-1,2-oxazole-5-carboxylate?
The canonical SMILES for methyl 5-methyl-3-phenyl-2H-1,2-oxazole-5-carboxylate is COC(=O)C1(C)C=C(c2ccccc2)NO1.
What is the InChIKey of methyl 5-methyl-3-phenyl-2H-1,2-oxazole-5-carboxylate?
The InChIKey is WFSDRNOGVKOQFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO3/c1-12(11(14)15-2)8-10(13-16-12)9-6-4-3-5-7-9/h3-8,13H,1-2H3.
What are the key properties of methyl 5-methyl-3-phenyl-2H-1,2-oxazole-5-carboxylate?
methyl 5-methyl-3-phenyl-2H-1,2-oxazole-5-carboxylate has a molecular weight of 219.24 g/mol, XLogP of 1.49, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-methyl-3-phenyl-2H-1,2-oxazole-5-carboxylate is sourced from PubChem (CID 91160096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).