methyl 4,5-dimethyl-2-phenyl-5H-1,3-oxazole-4-carboxylate

C13H15NO3 — CID 599894

IUPACmethyl 4,5-dimethyl-2-phenyl-5H-1,3-oxazole-4-carboxylate
SMILESCOC(=O)C1(C)N=C(c2ccccc2)OC1C
InChIInChI=1S/C13H15NO3/c1-9-13(2,12(15)16-3)14-11(17-9)10-7-5-4-6-8-10/h4-9H,1-3H3
InChIKeyJBPYDTYRFMIWII-UHFFFAOYSA-N
MW233.27 g/mol
LogP1.78
Rot. Bonds2

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

methyl 4,5-dimethyl-2-phenyl-5H-1,3-oxazole-4-carboxylate (PubChem CID 599894) has the molecular formula C13H15NO3 and a molecular weight of 233.27 g/mol. Its IUPAC name is methyl 4,5-dimethyl-2-phenyl-5H-1,3-oxazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 4,5-dimethyl-2-phenyl-5H-1,3-oxazole-4-carboxylate
PubChem CID599894
Molecular FormulaC13H15NO3
Molecular Weight233.27 g/mol
Exact Mass233.11
IUPAC Namemethyl 4,5-dimethyl-2-phenyl-5H-1,3-oxazole-4-carboxylate
SMILESCOC(=O)C1(C)N=C(c2ccccc2)OC1C
InChIInChI=1S/C13H15NO3/c1-9-13(2,12(15)16-3)14-11(17-9)10-7-5-4-6-8-10/h4-9H,1-3H3
InChIKeyJBPYDTYRFMIWII-UHFFFAOYSA-N
XLogP1.78
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.27
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4,5-dimethyl-2-phenyl-5H-1,3-oxazole-4-carboxylate?
The IUPAC name of methyl 4,5-dimethyl-2-phenyl-5H-1,3-oxazole-4-carboxylate (CID 599894) is methyl 4,5-dimethyl-2-phenyl-5H-1,3-oxazole-4-carboxylate.
What is the SMILES notation for methyl 4,5-dimethyl-2-phenyl-5H-1,3-oxazole-4-carboxylate?
The canonical SMILES for methyl 4,5-dimethyl-2-phenyl-5H-1,3-oxazole-4-carboxylate is COC(=O)C1(C)N=C(c2ccccc2)OC1C.
What is the InChIKey of methyl 4,5-dimethyl-2-phenyl-5H-1,3-oxazole-4-carboxylate?
The InChIKey is JBPYDTYRFMIWII-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO3/c1-9-13(2,12(15)16-3)14-11(17-9)10-7-5-4-6-8-10/h4-9H,1-3H3.
What are the key properties of methyl 4,5-dimethyl-2-phenyl-5H-1,3-oxazole-4-carboxylate?
methyl 4,5-dimethyl-2-phenyl-5H-1,3-oxazole-4-carboxylate has a molecular weight of 233.27 g/mol, XLogP of 1.78, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4,5-dimethyl-2-phenyl-5H-1,3-oxazole-4-carboxylate is sourced from PubChem (CID 599894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).