tert-butyl N-[[5-(2-hydroxy-3-methylbutan-2-yl)-1,2,4-oxadiazol-3-yl]-[2-(trifluoromethoxy)phenyl]methyl]carbamate

C20H26F3N3O5 — CID 119045669

IUPACtert-butyl N-[[5-(2-hydroxy-3-methylbutan-2-yl)-1,2,4-oxadiazol-3-yl]-[2-(trifluoromethoxy)phenyl]methyl]carbamate
SMILESCC(C)C(C)(O)c1nc(C(NC(=O)OC(C)(C)C)c2ccccc2OC(F)(F)F)no1
InChIInChI=1S/C20H26F3N3O5/c1-11(2)19(6,28)16-25-15(26-31-16)14(24-17(27)30-18(3,4)5)12-9-7-8-10-13(12)29-20(21,22)23/h7-11,14,28H,1-6H3,(H,24,27)
InChIKeyPODOHOKUOIJSJG-UHFFFAOYSA-N
MW445.44 g/mol
LogP4.45
Rot. Bonds6

About tert-butyl N-[[5-(2-hydroxy-3-methylbutan-2-yl)-1,2,4-oxadiazol-3-yl]-[2-(trifluoromethoxy)phenyl]methyl]carbamate

tert-butyl N-[[5-(2-hydroxy-3-methylbutan-2-yl)-1,2,4-oxadiazol-3-yl]-[2-(trifluoromethoxy)phenyl]methyl]carbamate (PubChem CID 119045669) has the molecular formula C20H26F3N3O5 and a molecular weight of 445.44 g/mol. Its IUPAC name is tert-butyl N-[[5-(2-hydroxy-3-methylbutan-2-yl)-1,2,4-oxadiazol-3-yl]-[2-(trifluoromethoxy)phenyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[5-(2-hydroxy-3-methylbutan-2-yl)-1,2,4-oxadiazol-3-yl]-[2-(trifluoromethoxy)phenyl]methyl]carbamate
PubChem CID119045669
Molecular FormulaC20H26F3N3O5
Molecular Weight445.44 g/mol
Exact Mass445.18
IUPAC Nametert-butyl N-[[5-(2-hydroxy-3-methylbutan-2-yl)-1,2,4-oxadiazol-3-yl]-[2-(trifluoromethoxy)phenyl]methyl]carbamate
SMILESCC(C)C(C)(O)c1nc(C(NC(=O)OC(C)(C)C)c2ccccc2OC(F)(F)F)no1
InChIInChI=1S/C20H26F3N3O5/c1-11(2)19(6,28)16-25-15(26-31-16)14(24-17(27)30-18(3,4)5)12-9-7-8-10-13(12)29-20(21,22)23/h7-11,14,28H,1-6H3,(H,24,27)
InChIKeyPODOHOKUOIJSJG-UHFFFAOYSA-N
XLogP4.45
TPSA106.71 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.44
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[5-(2-hydroxy-3-methylbutan-2-yl)-1,2,4-oxadiazol-3-yl]-[2-(trifluoromethoxy)phenyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[5-(2-hydroxy-3-methylbutan-2-yl)-1,2,4-oxadiazol-3-yl]-[2-(trifluoromethoxy)phenyl]methyl]carbamate (CID 119045669) is tert-butyl N-[[5-(2-hydroxy-3-methylbutan-2-yl)-1,2,4-oxadiazol-3-yl]-[2-(trifluoromethoxy)phenyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[5-(2-hydroxy-3-methylbutan-2-yl)-1,2,4-oxadiazol-3-yl]-[2-(trifluoromethoxy)phenyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[5-(2-hydroxy-3-methylbutan-2-yl)-1,2,4-oxadiazol-3-yl]-[2-(trifluoromethoxy)phenyl]methyl]carbamate is CC(C)C(C)(O)c1nc(C(NC(=O)OC(C)(C)C)c2ccccc2OC(F)(F)F)no1.
What is the InChIKey of tert-butyl N-[[5-(2-hydroxy-3-methylbutan-2-yl)-1,2,4-oxadiazol-3-yl]-[2-(trifluoromethoxy)phenyl]methyl]carbamate?
The InChIKey is PODOHOKUOIJSJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26F3N3O5/c1-11(2)19(6,28)16-25-15(26-31-16)14(24-17(27)30-18(3,4)5)12-9-7-8-10-13(12)29-20(21,22)23/h7-11,14,28H,1-6H3,(H,24,27).
What are the key properties of tert-butyl N-[[5-(2-hydroxy-3-methylbutan-2-yl)-1,2,4-oxadiazol-3-yl]-[2-(trifluoromethoxy)phenyl]methyl]carbamate?
tert-butyl N-[[5-(2-hydroxy-3-methylbutan-2-yl)-1,2,4-oxadiazol-3-yl]-[2-(trifluoromethoxy)phenyl]methyl]carbamate has a molecular weight of 445.44 g/mol, XLogP of 4.45, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[5-(2-hydroxy-3-methylbutan-2-yl)-1,2,4-oxadiazol-3-yl]-[2-(trifluoromethoxy)phenyl]methyl]carbamate is sourced from PubChem (CID 119045669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).