ethyl 5-[2-tert-butyl-1-(oxan-4-ylmethyl)imidazol-4-yl]-1,2-oxazole-3-carboxylate

C19H27N3O4 — CID 67456293

IUPACethyl 5-[2-tert-butyl-1-(oxan-4-ylmethyl)imidazol-4-yl]-1,2-oxazole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2cn(CC3CCOCC3)c(C(C)(C)C)n2)on1
InChIInChI=1S/C19H27N3O4/c1-5-25-17(23)14-10-16(26-21-14)15-12-22(18(20-15)19(2,3)4)11-13-6-8-24-9-7-13/h10,12-13H,5-9,11H2,1-4H3
InChIKeyNWIPJJFPITWZES-UHFFFAOYSA-N
MW361.44 g/mol
LogP3.44
Rot. Bonds5

About ethyl 5-[2-tert-butyl-1-(oxan-4-ylmethyl)imidazol-4-yl]-1,2-oxazole-3-carboxylate

ethyl 5-[2-tert-butyl-1-(oxan-4-ylmethyl)imidazol-4-yl]-1,2-oxazole-3-carboxylate (PubChem CID 67456293) has the molecular formula C19H27N3O4 and a molecular weight of 361.44 g/mol. Its IUPAC name is ethyl 5-[2-tert-butyl-1-(oxan-4-ylmethyl)imidazol-4-yl]-1,2-oxazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[2-tert-butyl-1-(oxan-4-ylmethyl)imidazol-4-yl]-1,2-oxazole-3-carboxylate
PubChem CID67456293
Molecular FormulaC19H27N3O4
Molecular Weight361.44 g/mol
Exact Mass361.20
IUPAC Nameethyl 5-[2-tert-butyl-1-(oxan-4-ylmethyl)imidazol-4-yl]-1,2-oxazole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2cn(CC3CCOCC3)c(C(C)(C)C)n2)on1
InChIInChI=1S/C19H27N3O4/c1-5-25-17(23)14-10-16(26-21-14)15-12-22(18(20-15)19(2,3)4)11-13-6-8-24-9-7-13/h10,12-13H,5-9,11H2,1-4H3
InChIKeyNWIPJJFPITWZES-UHFFFAOYSA-N
XLogP3.44
TPSA79.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.44
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[2-tert-butyl-1-(oxan-4-ylmethyl)imidazol-4-yl]-1,2-oxazole-3-carboxylate?
The IUPAC name of ethyl 5-[2-tert-butyl-1-(oxan-4-ylmethyl)imidazol-4-yl]-1,2-oxazole-3-carboxylate (CID 67456293) is ethyl 5-[2-tert-butyl-1-(oxan-4-ylmethyl)imidazol-4-yl]-1,2-oxazole-3-carboxylate.
What is the SMILES notation for ethyl 5-[2-tert-butyl-1-(oxan-4-ylmethyl)imidazol-4-yl]-1,2-oxazole-3-carboxylate?
The canonical SMILES for ethyl 5-[2-tert-butyl-1-(oxan-4-ylmethyl)imidazol-4-yl]-1,2-oxazole-3-carboxylate is CCOC(=O)c1cc(-c2cn(CC3CCOCC3)c(C(C)(C)C)n2)on1.
What is the InChIKey of ethyl 5-[2-tert-butyl-1-(oxan-4-ylmethyl)imidazol-4-yl]-1,2-oxazole-3-carboxylate?
The InChIKey is NWIPJJFPITWZES-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O4/c1-5-25-17(23)14-10-16(26-21-14)15-12-22(18(20-15)19(2,3)4)11-13-6-8-24-9-7-13/h10,12-13H,5-9,11H2,1-4H3.
What are the key properties of ethyl 5-[2-tert-butyl-1-(oxan-4-ylmethyl)imidazol-4-yl]-1,2-oxazole-3-carboxylate?
ethyl 5-[2-tert-butyl-1-(oxan-4-ylmethyl)imidazol-4-yl]-1,2-oxazole-3-carboxylate has a molecular weight of 361.44 g/mol, XLogP of 3.44, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[2-tert-butyl-1-(oxan-4-ylmethyl)imidazol-4-yl]-1,2-oxazole-3-carboxylate is sourced from PubChem (CID 67456293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).