tert-butyl-[2-[(E)-2-[5-(2-oxo-3H-1,3,4-oxadiazol-5-yl)-2-(trifluoromethyl)phenyl]ethenyl]-1,3-dioxan-5-yl]carbamic acid

C20H22F3N3O6 — CID 175158550

IUPACtert-butyl-[2-[(E)-2-[5-(2-oxo-3H-1,3,4-oxadiazol-5-yl)-2-(trifluoromethyl)phenyl]ethenyl]-1,3-dioxan-5-yl]carbamic acid
SMILESCC(C)(C)N(C(=O)O)C1COC(/C=C/c2cc(-c3n[nH]c(=O)o3)ccc2C(F)(F)F)OC1
InChIInChI=1S/C20H22F3N3O6/c1-19(2,3)26(18(28)29)13-9-30-15(31-10-13)7-5-11-8-12(16-24-25-17(27)32-16)4-6-14(11)20(21,22)23/h4-8,13,15H,9-10H2,1-3H3,(H,25,27)(H,28,29)/b7-5+
InChIKeyOJAUTCBRTMHWFI-FNORWQNLSA-N
MW457.41 g/mol
LogP3.58
Rot. Bonds4

About tert-butyl-[2-[(E)-2-[5-(2-oxo-3H-1,3,4-oxadiazol-5-yl)-2-(trifluoromethyl)phenyl]ethenyl]-1,3-dioxan-5-yl]carbamic acid

tert-butyl-[2-[(E)-2-[5-(2-oxo-3H-1,3,4-oxadiazol-5-yl)-2-(trifluoromethyl)phenyl]ethenyl]-1,3-dioxan-5-yl]carbamic acid (PubChem CID 175158550) has the molecular formula C20H22F3N3O6 and a molecular weight of 457.41 g/mol. Its IUPAC name is tert-butyl-[2-[(E)-2-[5-(2-oxo-3H-1,3,4-oxadiazol-5-yl)-2-(trifluoromethyl)phenyl]ethenyl]-1,3-dioxan-5-yl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[2-[(E)-2-[5-(2-oxo-3H-1,3,4-oxadiazol-5-yl)-2-(trifluoromethyl)phenyl]ethenyl]-1,3-dioxan-5-yl]carbamic acid
PubChem CID175158550
Molecular FormulaC20H22F3N3O6
Molecular Weight457.41 g/mol
Exact Mass457.15
IUPAC Nametert-butyl-[2-[(E)-2-[5-(2-oxo-3H-1,3,4-oxadiazol-5-yl)-2-(trifluoromethyl)phenyl]ethenyl]-1,3-dioxan-5-yl]carbamic acid
SMILESCC(C)(C)N(C(=O)O)C1COC(/C=C/c2cc(-c3n[nH]c(=O)o3)ccc2C(F)(F)F)OC1
InChIInChI=1S/C20H22F3N3O6/c1-19(2,3)26(18(28)29)13-9-30-15(31-10-13)7-5-11-8-12(16-24-25-17(27)32-16)4-6-14(11)20(21,22)23/h4-8,13,15H,9-10H2,1-3H3,(H,25,27)(H,28,29)/b7-5+
InChIKeyOJAUTCBRTMHWFI-FNORWQNLSA-N
XLogP3.58
TPSA117.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.41
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[2-[(E)-2-[5-(2-oxo-3H-1,3,4-oxadiazol-5-yl)-2-(trifluoromethyl)phenyl]ethenyl]-1,3-dioxan-5-yl]carbamic acid?
The IUPAC name of tert-butyl-[2-[(E)-2-[5-(2-oxo-3H-1,3,4-oxadiazol-5-yl)-2-(trifluoromethyl)phenyl]ethenyl]-1,3-dioxan-5-yl]carbamic acid (CID 175158550) is tert-butyl-[2-[(E)-2-[5-(2-oxo-3H-1,3,4-oxadiazol-5-yl)-2-(trifluoromethyl)phenyl]ethenyl]-1,3-dioxan-5-yl]carbamic acid.
What is the SMILES notation for tert-butyl-[2-[(E)-2-[5-(2-oxo-3H-1,3,4-oxadiazol-5-yl)-2-(trifluoromethyl)phenyl]ethenyl]-1,3-dioxan-5-yl]carbamic acid?
The canonical SMILES for tert-butyl-[2-[(E)-2-[5-(2-oxo-3H-1,3,4-oxadiazol-5-yl)-2-(trifluoromethyl)phenyl]ethenyl]-1,3-dioxan-5-yl]carbamic acid is CC(C)(C)N(C(=O)O)C1COC(/C=C/c2cc(-c3n[nH]c(=O)o3)ccc2C(F)(F)F)OC1.
What is the InChIKey of tert-butyl-[2-[(E)-2-[5-(2-oxo-3H-1,3,4-oxadiazol-5-yl)-2-(trifluoromethyl)phenyl]ethenyl]-1,3-dioxan-5-yl]carbamic acid?
The InChIKey is OJAUTCBRTMHWFI-FNORWQNLSA-N. The full InChI is InChI=1S/C20H22F3N3O6/c1-19(2,3)26(18(28)29)13-9-30-15(31-10-13)7-5-11-8-12(16-24-25-17(27)32-16)4-6-14(11)20(21,22)23/h4-8,13,15H,9-10H2,1-3H3,(H,25,27)(H,28,29)/b7-5+.
What are the key properties of tert-butyl-[2-[(E)-2-[5-(2-oxo-3H-1,3,4-oxadiazol-5-yl)-2-(trifluoromethyl)phenyl]ethenyl]-1,3-dioxan-5-yl]carbamic acid?
tert-butyl-[2-[(E)-2-[5-(2-oxo-3H-1,3,4-oxadiazol-5-yl)-2-(trifluoromethyl)phenyl]ethenyl]-1,3-dioxan-5-yl]carbamic acid has a molecular weight of 457.41 g/mol, XLogP of 3.58, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[2-[(E)-2-[5-(2-oxo-3H-1,3,4-oxadiazol-5-yl)-2-(trifluoromethyl)phenyl]ethenyl]-1,3-dioxan-5-yl]carbamic acid is sourced from PubChem (CID 175158550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).