2,2,2-trifluoroethyl 2,4-dioxo-1,3,8-triazaspiro[4.5]decane-8-carboxylate

C10H12F3N3O4 — CID 65173525

IUPAC2,2,2-trifluoroethyl 2,4-dioxo-1,3,8-triazaspiro[4.5]decane-8-carboxylate
SMILESO=C1NC(=O)C2(CCN(C(=O)OCC(F)(F)F)CC2)N1
InChIInChI=1S/C10H12F3N3O4/c11-10(12,13)5-20-8(19)16-3-1-9(2-4-16)6(17)14-7(18)15-9/h1-5H2,(H2,14,15,17,18)
InChIKeyZXSLQFDQDMMRIK-UHFFFAOYSA-N
MW295.22 g/mol
LogP0.36
Rot. Bonds1

About 2,2,2-trifluoroethyl 2,4-dioxo-1,3,8-triazaspiro[4.5]decane-8-carboxylate

2,2,2-trifluoroethyl 2,4-dioxo-1,3,8-triazaspiro[4.5]decane-8-carboxylate (PubChem CID 65173525) has the molecular formula C10H12F3N3O4 and a molecular weight of 295.22 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl 2,4-dioxo-1,3,8-triazaspiro[4.5]decane-8-carboxylate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl 2,4-dioxo-1,3,8-triazaspiro[4.5]decane-8-carboxylate
PubChem CID65173525
Molecular FormulaC10H12F3N3O4
Molecular Weight295.22 g/mol
Exact Mass295.08
IUPAC Name2,2,2-trifluoroethyl 2,4-dioxo-1,3,8-triazaspiro[4.5]decane-8-carboxylate
SMILESO=C1NC(=O)C2(CCN(C(=O)OCC(F)(F)F)CC2)N1
InChIInChI=1S/C10H12F3N3O4/c11-10(12,13)5-20-8(19)16-3-1-9(2-4-16)6(17)14-7(18)15-9/h1-5H2,(H2,14,15,17,18)
InChIKeyZXSLQFDQDMMRIK-UHFFFAOYSA-N
XLogP0.36
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.22
LogP ≤ 50.36
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
8-(3,3,3-Trifluoropropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 17968196
1,3,8-Triazaspiro[4.5]decane-2,4-dione;2,2,2-trifluoroacetic acid
CID 68564691
(2,4-Dioxo-1,3,8-triazaspiro[4.5]decan-1-yl) 2,2,2-trifluoroacetate
CID 68564696
1-(2,2,2-Trifluoroacetyl)-1,3,8-triazaspiro[4.5]decan-4-one
CID 87605832
Tert-butyl 6-fluoro-2,4-dioxo-6-(trifluoromethyl)-1,3,8-triazaspiro[4.5]decane-8-carboxylate
CID 135240991
6,6-Difluoro-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 135240999
6,6-Difluoro-8-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 135257161
(5S)-6,6-difluoro-8-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 135257213
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
Ethyl 2-(8-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl)acetate
CID 4378088

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl 2,4-dioxo-1,3,8-triazaspiro[4.5]decane-8-carboxylate?
The IUPAC name of 2,2,2-trifluoroethyl 2,4-dioxo-1,3,8-triazaspiro[4.5]decane-8-carboxylate (CID 65173525) is 2,2,2-trifluoroethyl 2,4-dioxo-1,3,8-triazaspiro[4.5]decane-8-carboxylate.
What is the SMILES notation for 2,2,2-trifluoroethyl 2,4-dioxo-1,3,8-triazaspiro[4.5]decane-8-carboxylate?
The canonical SMILES for 2,2,2-trifluoroethyl 2,4-dioxo-1,3,8-triazaspiro[4.5]decane-8-carboxylate is O=C1NC(=O)C2(CCN(C(=O)OCC(F)(F)F)CC2)N1.
What is the InChIKey of 2,2,2-trifluoroethyl 2,4-dioxo-1,3,8-triazaspiro[4.5]decane-8-carboxylate?
The InChIKey is ZXSLQFDQDMMRIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F3N3O4/c11-10(12,13)5-20-8(19)16-3-1-9(2-4-16)6(17)14-7(18)15-9/h1-5H2,(H2,14,15,17,18).
What are the key properties of 2,2,2-trifluoroethyl 2,4-dioxo-1,3,8-triazaspiro[4.5]decane-8-carboxylate?
2,2,2-trifluoroethyl 2,4-dioxo-1,3,8-triazaspiro[4.5]decane-8-carboxylate has a molecular weight of 295.22 g/mol, XLogP of 0.36, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl 2,4-dioxo-1,3,8-triazaspiro[4.5]decane-8-carboxylate is sourced from PubChem (CID 65173525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).