2-O-tert-butyl 4-O-ethyl 5-methyl-3-phenyl-3H-1,2-oxazole-2,4-dicarboxylate

C18H23NO5 — CID 135032423

IUPAC2-O-tert-butyl 4-O-ethyl 5-methyl-3-phenyl-3H-1,2-oxazole-2,4-dicarboxylate
SMILESCCOC(=O)C1=C(C)ON(C(=O)OC(C)(C)C)C1c1ccccc1
InChIInChI=1S/C18H23NO5/c1-6-22-16(20)14-12(2)24-19(17(21)23-18(3,4)5)15(14)13-10-8-7-9-11-13/h7-11,15H,6H2,1-5H3
InChIKeyZNWOQTSKCADOTA-UHFFFAOYSA-N
MW333.38 g/mol
LogP3.75
Rot. Bonds3

About 2-O-tert-butyl 4-O-ethyl 5-methyl-3-phenyl-3H-1,2-oxazole-2,4-dicarboxylate

2-O-tert-butyl 4-O-ethyl 5-methyl-3-phenyl-3H-1,2-oxazole-2,4-dicarboxylate (PubChem CID 135032423) has the molecular formula C18H23NO5 and a molecular weight of 333.38 g/mol. Its IUPAC name is 2-O-tert-butyl 4-O-ethyl 5-methyl-3-phenyl-3H-1,2-oxazole-2,4-dicarboxylate.

Molecular Properties

Compound Name2-O-tert-butyl 4-O-ethyl 5-methyl-3-phenyl-3H-1,2-oxazole-2,4-dicarboxylate
PubChem CID135032423
Molecular FormulaC18H23NO5
Molecular Weight333.38 g/mol
Exact Mass333.16
IUPAC Name2-O-tert-butyl 4-O-ethyl 5-methyl-3-phenyl-3H-1,2-oxazole-2,4-dicarboxylate
SMILESCCOC(=O)C1=C(C)ON(C(=O)OC(C)(C)C)C1c1ccccc1
InChIInChI=1S/C18H23NO5/c1-6-22-16(20)14-12(2)24-19(17(21)23-18(3,4)5)15(14)13-10-8-7-9-11-13/h7-11,15H,6H2,1-5H3
InChIKeyZNWOQTSKCADOTA-UHFFFAOYSA-N
XLogP3.75
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.38
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-O-tert-butyl 4-O-ethyl 5-methyl-3-phenyl-3H-1,2-oxazole-2,4-dicarboxylate?
The IUPAC name of 2-O-tert-butyl 4-O-ethyl 5-methyl-3-phenyl-3H-1,2-oxazole-2,4-dicarboxylate (CID 135032423) is 2-O-tert-butyl 4-O-ethyl 5-methyl-3-phenyl-3H-1,2-oxazole-2,4-dicarboxylate.
What is the SMILES notation for 2-O-tert-butyl 4-O-ethyl 5-methyl-3-phenyl-3H-1,2-oxazole-2,4-dicarboxylate?
The canonical SMILES for 2-O-tert-butyl 4-O-ethyl 5-methyl-3-phenyl-3H-1,2-oxazole-2,4-dicarboxylate is CCOC(=O)C1=C(C)ON(C(=O)OC(C)(C)C)C1c1ccccc1.
What is the InChIKey of 2-O-tert-butyl 4-O-ethyl 5-methyl-3-phenyl-3H-1,2-oxazole-2,4-dicarboxylate?
The InChIKey is ZNWOQTSKCADOTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO5/c1-6-22-16(20)14-12(2)24-19(17(21)23-18(3,4)5)15(14)13-10-8-7-9-11-13/h7-11,15H,6H2,1-5H3.
What are the key properties of 2-O-tert-butyl 4-O-ethyl 5-methyl-3-phenyl-3H-1,2-oxazole-2,4-dicarboxylate?
2-O-tert-butyl 4-O-ethyl 5-methyl-3-phenyl-3H-1,2-oxazole-2,4-dicarboxylate has a molecular weight of 333.38 g/mol, XLogP of 3.75, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-tert-butyl 4-O-ethyl 5-methyl-3-phenyl-3H-1,2-oxazole-2,4-dicarboxylate is sourced from PubChem (CID 135032423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).