ditert-butyl 3-(2,4,6-trimethylphenyl)-1,2-oxazole-4,5-dicarboxylate

C22H29NO5 — CID 991082

IUPACditert-butyl 3-(2,4,6-trimethylphenyl)-1,2-oxazole-4,5-dicarboxylate
SMILESCc1cc(C)c(-c2noc(C(=O)OC(C)(C)C)c2C(=O)OC(C)(C)C)c(C)c1
InChIInChI=1S/C22H29NO5/c1-12-10-13(2)15(14(3)11-12)17-16(19(24)26-21(4,5)6)18(28-23-17)20(25)27-22(7,8)9/h10-11H,1-9H3
InChIKeyBVRUNVGNJWKGFA-UHFFFAOYSA-N
MW387.48 g/mol
LogP5.18
Rot. Bonds3

About ditert-butyl 3-(2,4,6-trimethylphenyl)-1,2-oxazole-4,5-dicarboxylate

ditert-butyl 3-(2,4,6-trimethylphenyl)-1,2-oxazole-4,5-dicarboxylate (PubChem CID 991082) has the molecular formula C22H29NO5 and a molecular weight of 387.48 g/mol. Its IUPAC name is ditert-butyl 3-(2,4,6-trimethylphenyl)-1,2-oxazole-4,5-dicarboxylate.

Molecular Properties

Compound Nameditert-butyl 3-(2,4,6-trimethylphenyl)-1,2-oxazole-4,5-dicarboxylate
PubChem CID991082
Molecular FormulaC22H29NO5
Molecular Weight387.48 g/mol
Exact Mass387.20
IUPAC Nameditert-butyl 3-(2,4,6-trimethylphenyl)-1,2-oxazole-4,5-dicarboxylate
SMILESCc1cc(C)c(-c2noc(C(=O)OC(C)(C)C)c2C(=O)OC(C)(C)C)c(C)c1
InChIInChI=1S/C22H29NO5/c1-12-10-13(2)15(14(3)11-12)17-16(19(24)26-21(4,5)6)18(28-23-17)20(25)27-22(7,8)9/h10-11H,1-9H3
InChIKeyBVRUNVGNJWKGFA-UHFFFAOYSA-N
XLogP5.18
TPSA78.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.48
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-Oxo-2-phenylethyl 5-methyl-3-phenylisoxazole-4-carboxylate
CID 569192
Dimethyl 3-(2,6-dichlorophenyl)isoxazole-4,5-dicarboxylate
CID 2726491
AA-516/31408054
CID 821958
Dimethyl 3-phenyl-4,5-isoxazoledicarboxylate
CID 608690
[2-Oxo-2-(2,4,5-trimethylphenyl)ethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate
CID 3998345
[2-(2,5-Dimethylphenyl)-2-oxoethyl] 5-methyl-3-phenyl-1,2-oxazole-4-carboxylate
CID 2648615
Dimethyl 3-mesitylisoxazole-4,5-dicarboxylate
CID 849719
[2-(2,4-Dimethylphenyl)-2-oxoethyl] 3-methyl-1,2-oxazole-5-carboxylate
CID 8099147
3-o-Tolyl-isoxazole-5-carboxylic acid ethyl ester
CID 776511
Dimethyl 3-(4-fluorophenyl)-1,2-oxazole-4,5-dicarboxylate
CID 15066148
Dimethyl 3-(2-fluorophenyl)-1,2-oxazole-4,5-dicarboxylate
CID 84106007
Dimethyl 3-(2,6-difluorophenyl)-1,2-oxazole-4,5-dicarboxylate
CID 162415457

Frequently Asked Questions

What is the IUPAC name of ditert-butyl 3-(2,4,6-trimethylphenyl)-1,2-oxazole-4,5-dicarboxylate?
The IUPAC name of ditert-butyl 3-(2,4,6-trimethylphenyl)-1,2-oxazole-4,5-dicarboxylate (CID 991082) is ditert-butyl 3-(2,4,6-trimethylphenyl)-1,2-oxazole-4,5-dicarboxylate.
What is the SMILES notation for ditert-butyl 3-(2,4,6-trimethylphenyl)-1,2-oxazole-4,5-dicarboxylate?
The canonical SMILES for ditert-butyl 3-(2,4,6-trimethylphenyl)-1,2-oxazole-4,5-dicarboxylate is Cc1cc(C)c(-c2noc(C(=O)OC(C)(C)C)c2C(=O)OC(C)(C)C)c(C)c1.
What is the InChIKey of ditert-butyl 3-(2,4,6-trimethylphenyl)-1,2-oxazole-4,5-dicarboxylate?
The InChIKey is BVRUNVGNJWKGFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29NO5/c1-12-10-13(2)15(14(3)11-12)17-16(19(24)26-21(4,5)6)18(28-23-17)20(25)27-22(7,8)9/h10-11H,1-9H3.
What are the key properties of ditert-butyl 3-(2,4,6-trimethylphenyl)-1,2-oxazole-4,5-dicarboxylate?
ditert-butyl 3-(2,4,6-trimethylphenyl)-1,2-oxazole-4,5-dicarboxylate has a molecular weight of 387.48 g/mol, XLogP of 5.18, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl 3-(2,4,6-trimethylphenyl)-1,2-oxazole-4,5-dicarboxylate is sourced from PubChem (CID 991082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).