methyl 3-(2,4,6-trimethylphenyl)-4,5-dihydro-1,2-oxazole-5-carboxylate

C14H17NO3 — CID 14816459

IUPACmethyl 3-(2,4,6-trimethylphenyl)-4,5-dihydro-1,2-oxazole-5-carboxylate
SMILESCOC(=O)C1CC(c2c(C)cc(C)cc2C)=NO1
InChIInChI=1S/C14H17NO3/c1-8-5-9(2)13(10(3)6-8)11-7-12(18-15-11)14(16)17-4/h5-6,12H,7H2,1-4H3
InChIKeyNZXARVGPVMCXMZ-UHFFFAOYSA-N
MW247.29 g/mol
LogP2.28
Rot. Bonds2

About methyl 3-(2,4,6-trimethylphenyl)-4,5-dihydro-1,2-oxazole-5-carboxylate

methyl 3-(2,4,6-trimethylphenyl)-4,5-dihydro-1,2-oxazole-5-carboxylate (PubChem CID 14816459) has the molecular formula C14H17NO3 and a molecular weight of 247.29 g/mol. Its IUPAC name is methyl 3-(2,4,6-trimethylphenyl)-4,5-dihydro-1,2-oxazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 3-(2,4,6-trimethylphenyl)-4,5-dihydro-1,2-oxazole-5-carboxylate
PubChem CID14816459
Molecular FormulaC14H17NO3
Molecular Weight247.29 g/mol
Exact Mass247.12
IUPAC Namemethyl 3-(2,4,6-trimethylphenyl)-4,5-dihydro-1,2-oxazole-5-carboxylate
SMILESCOC(=O)C1CC(c2c(C)cc(C)cc2C)=NO1
InChIInChI=1S/C14H17NO3/c1-8-5-9(2)13(10(3)6-8)11-7-12(18-15-11)14(16)17-4/h5-6,12H,7H2,1-4H3
InChIKeyNZXARVGPVMCXMZ-UHFFFAOYSA-N
XLogP2.28
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.29
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(2,4,6-trimethylphenyl)-4,5-dihydro-1,2-oxazole-5-carboxylate?
The IUPAC name of methyl 3-(2,4,6-trimethylphenyl)-4,5-dihydro-1,2-oxazole-5-carboxylate (CID 14816459) is methyl 3-(2,4,6-trimethylphenyl)-4,5-dihydro-1,2-oxazole-5-carboxylate.
What is the SMILES notation for methyl 3-(2,4,6-trimethylphenyl)-4,5-dihydro-1,2-oxazole-5-carboxylate?
The canonical SMILES for methyl 3-(2,4,6-trimethylphenyl)-4,5-dihydro-1,2-oxazole-5-carboxylate is COC(=O)C1CC(c2c(C)cc(C)cc2C)=NO1.
What is the InChIKey of methyl 3-(2,4,6-trimethylphenyl)-4,5-dihydro-1,2-oxazole-5-carboxylate?
The InChIKey is NZXARVGPVMCXMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO3/c1-8-5-9(2)13(10(3)6-8)11-7-12(18-15-11)14(16)17-4/h5-6,12H,7H2,1-4H3.
What are the key properties of methyl 3-(2,4,6-trimethylphenyl)-4,5-dihydro-1,2-oxazole-5-carboxylate?
methyl 3-(2,4,6-trimethylphenyl)-4,5-dihydro-1,2-oxazole-5-carboxylate has a molecular weight of 247.29 g/mol, XLogP of 2.28, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2,4,6-trimethylphenyl)-4,5-dihydro-1,2-oxazole-5-carboxylate is sourced from PubChem (CID 14816459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).