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

C14H17NO3 — CID 11345625

IUPACmethyl 3-(2,4,6-trimethylphenyl)-4,5-dihydro-1,2-oxazole-4-carboxylate
SMILESCOC(=O)C1CON=C1c1c(C)cc(C)cc1C
InChIInChI=1S/C14H17NO3/c1-8-5-9(2)12(10(3)6-8)13-11(7-18-15-13)14(16)17-4/h5-6,11H,7H2,1-4H3
InChIKeyVKUQUYYOFMRWMQ-UHFFFAOYSA-N
MW247.29 g/mol
LogP2.14
Rot. Bonds2

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

methyl 3-(2,4,6-trimethylphenyl)-4,5-dihydro-1,2-oxazole-4-carboxylate (PubChem CID 11345625) 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-4-carboxylate.

Molecular Properties

Compound Namemethyl 3-(2,4,6-trimethylphenyl)-4,5-dihydro-1,2-oxazole-4-carboxylate
PubChem CID11345625
Molecular FormulaC14H17NO3
Molecular Weight247.29 g/mol
Exact Mass247.12
IUPAC Namemethyl 3-(2,4,6-trimethylphenyl)-4,5-dihydro-1,2-oxazole-4-carboxylate
SMILESCOC(=O)C1CON=C1c1c(C)cc(C)cc1C
InChIInChI=1S/C14H17NO3/c1-8-5-9(2)12(10(3)6-8)13-11(7-18-15-13)14(16)17-4/h5-6,11H,7H2,1-4H3
InChIKeyVKUQUYYOFMRWMQ-UHFFFAOYSA-N
XLogP2.14
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 ≤ 52.14
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-4-carboxylate?
The IUPAC name of methyl 3-(2,4,6-trimethylphenyl)-4,5-dihydro-1,2-oxazole-4-carboxylate (CID 11345625) is methyl 3-(2,4,6-trimethylphenyl)-4,5-dihydro-1,2-oxazole-4-carboxylate.
What is the SMILES notation for methyl 3-(2,4,6-trimethylphenyl)-4,5-dihydro-1,2-oxazole-4-carboxylate?
The canonical SMILES for methyl 3-(2,4,6-trimethylphenyl)-4,5-dihydro-1,2-oxazole-4-carboxylate is COC(=O)C1CON=C1c1c(C)cc(C)cc1C.
What is the InChIKey of methyl 3-(2,4,6-trimethylphenyl)-4,5-dihydro-1,2-oxazole-4-carboxylate?
The InChIKey is VKUQUYYOFMRWMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO3/c1-8-5-9(2)12(10(3)6-8)13-11(7-18-15-13)14(16)17-4/h5-6,11H,7H2,1-4H3.
What are the key properties of methyl 3-(2,4,6-trimethylphenyl)-4,5-dihydro-1,2-oxazole-4-carboxylate?
methyl 3-(2,4,6-trimethylphenyl)-4,5-dihydro-1,2-oxazole-4-carboxylate has a molecular weight of 247.29 g/mol, XLogP of 2.14, 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-4-carboxylate is sourced from PubChem (CID 11345625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).