tert-butyl 6-fluoro-2,4-dioxo-6-(trifluoromethyl)-1,3,8-triazaspiro[4.5]decane-8-carboxylate

C13H17F4N3O4 — CID 135240991

IUPACtert-butyl 6-fluoro-2,4-dioxo-6-(trifluoromethyl)-1,3,8-triazaspiro[4.5]decane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(NC(=O)NC2=O)C(F)(C(F)(F)F)C1
InChIInChI=1S/C13H17F4N3O4/c1-10(2,3)24-9(23)20-5-4-11(7(21)18-8(22)19-11)12(14,6-20)13(15,16)17/h4-6H2,1-3H3,(H2,18,19,21,22)
InChIKeyGHINMGIGIDIGQY-UHFFFAOYSA-N
MW355.29 g/mol
LogP1.48
Rot. Bonds

About tert-butyl 6-fluoro-2,4-dioxo-6-(trifluoromethyl)-1,3,8-triazaspiro[4.5]decane-8-carboxylate

tert-butyl 6-fluoro-2,4-dioxo-6-(trifluoromethyl)-1,3,8-triazaspiro[4.5]decane-8-carboxylate (PubChem CID 135240991) has the molecular formula C13H17F4N3O4 and a molecular weight of 355.29 g/mol. Its IUPAC name is tert-butyl 6-fluoro-2,4-dioxo-6-(trifluoromethyl)-1,3,8-triazaspiro[4.5]decane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-fluoro-2,4-dioxo-6-(trifluoromethyl)-1,3,8-triazaspiro[4.5]decane-8-carboxylate
PubChem CID135240991
Molecular FormulaC13H17F4N3O4
Molecular Weight355.29 g/mol
Exact Mass355.12
IUPAC Nametert-butyl 6-fluoro-2,4-dioxo-6-(trifluoromethyl)-1,3,8-triazaspiro[4.5]decane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(NC(=O)NC2=O)C(F)(C(F)(F)F)C1
InChIInChI=1S/C13H17F4N3O4/c1-10(2,3)24-9(23)20-5-4-11(7(21)18-8(22)19-11)12(14,6-20)13(15,16)17/h4-6H2,1-3H3,(H2,18,19,21,22)
InChIKeyGHINMGIGIDIGQY-UHFFFAOYSA-N
XLogP1.48
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.29
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}

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Related Compounds

Tert-butyl 2,4-dioxo-1,3,8-triazaspiro[4.5]decane-8-carboxylate
CID 3629994
Tert-butyl 2,4-dioxo-1,3,7-triazaspiro[4.5]decane-7-carboxylate
CID 42614218
6-Fluoro-8-methyl-6-(trifluoromethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 135257155
8-Methyl-6-(trifluoromethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 135257166
6,6-Difluoro-8-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione;ethane
CID 142404444
tert-Butyl 6,6-difluoro-2,4-dioxo-1,3,8-triazaspiro[4.5]decane-8-carboxylate
CID 163389928
2,2,2-Trifluoroethyl 2,4-dioxo-1,3,8-triazaspiro[4.5]decane-8-carboxylate
CID 65173525
3-(Difluoromethyl)-8-(2-methylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 84408116
8-(2,2,3,3-Tetrafluoropropanoyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 103732412
8-(2,2,3,3,3-Pentafluoropropanoyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 108092875
3-Propan-2-yl-8-(2,2,2-trifluoroacetyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 110494010
Tert-butyl 4-oxo-1-propyl-1,3,8-triazaspiro[4.5]decane-8-carboxylate
CID 10494249

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-fluoro-2,4-dioxo-6-(trifluoromethyl)-1,3,8-triazaspiro[4.5]decane-8-carboxylate?
The IUPAC name of tert-butyl 6-fluoro-2,4-dioxo-6-(trifluoromethyl)-1,3,8-triazaspiro[4.5]decane-8-carboxylate (CID 135240991) is tert-butyl 6-fluoro-2,4-dioxo-6-(trifluoromethyl)-1,3,8-triazaspiro[4.5]decane-8-carboxylate.
What is the SMILES notation for tert-butyl 6-fluoro-2,4-dioxo-6-(trifluoromethyl)-1,3,8-triazaspiro[4.5]decane-8-carboxylate?
The canonical SMILES for tert-butyl 6-fluoro-2,4-dioxo-6-(trifluoromethyl)-1,3,8-triazaspiro[4.5]decane-8-carboxylate is CC(C)(C)OC(=O)N1CCC2(NC(=O)NC2=O)C(F)(C(F)(F)F)C1.
What is the InChIKey of tert-butyl 6-fluoro-2,4-dioxo-6-(trifluoromethyl)-1,3,8-triazaspiro[4.5]decane-8-carboxylate?
The InChIKey is GHINMGIGIDIGQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F4N3O4/c1-10(2,3)24-9(23)20-5-4-11(7(21)18-8(22)19-11)12(14,6-20)13(15,16)17/h4-6H2,1-3H3,(H2,18,19,21,22).
What are the key properties of tert-butyl 6-fluoro-2,4-dioxo-6-(trifluoromethyl)-1,3,8-triazaspiro[4.5]decane-8-carboxylate?
tert-butyl 6-fluoro-2,4-dioxo-6-(trifluoromethyl)-1,3,8-triazaspiro[4.5]decane-8-carboxylate has a molecular weight of 355.29 g/mol, XLogP of 1.48, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-fluoro-2,4-dioxo-6-(trifluoromethyl)-1,3,8-triazaspiro[4.5]decane-8-carboxylate is sourced from PubChem (CID 135240991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).