(2,4-dioxo-1,3,8-triazaspiro[4.5]decan-1-yl) 2,2,2-trifluoroacetate

C9H10F3N3O4 — CID 68564696

IUPAC(2,4-dioxo-1,3,8-triazaspiro[4.5]decan-1-yl) 2,2,2-trifluoroacetate
SMILESO=C1NC(=O)C2(CCNCC2)N1OC(=O)C(F)(F)F
InChIInChI=1S/C9H10F3N3O4/c10-9(11,12)6(17)19-15-7(18)14-5(16)8(15)1-3-13-4-2-8/h13H,1-4H2,(H,14,16,18)
InChIKeyXEPIZDHSCHKGRV-UHFFFAOYSA-N
MW281.19 g/mol
LogP-0.32
Rot. Bonds1

About (2,4-dioxo-1,3,8-triazaspiro[4.5]decan-1-yl) 2,2,2-trifluoroacetate

(2,4-dioxo-1,3,8-triazaspiro[4.5]decan-1-yl) 2,2,2-trifluoroacetate (PubChem CID 68564696) has the molecular formula C9H10F3N3O4 and a molecular weight of 281.19 g/mol. Its IUPAC name is (2,4-dioxo-1,3,8-triazaspiro[4.5]decan-1-yl) 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name(2,4-dioxo-1,3,8-triazaspiro[4.5]decan-1-yl) 2,2,2-trifluoroacetate
PubChem CID68564696
Molecular FormulaC9H10F3N3O4
Molecular Weight281.19 g/mol
Exact Mass281.06
IUPAC Name(2,4-dioxo-1,3,8-triazaspiro[4.5]decan-1-yl) 2,2,2-trifluoroacetate
SMILESO=C1NC(=O)C2(CCNCC2)N1OC(=O)C(F)(F)F
InChIInChI=1S/C9H10F3N3O4/c10-9(11,12)6(17)19-15-7(18)14-5(16)8(15)1-3-13-4-2-8/h13H,1-4H2,(H,14,16,18)
InChIKeyXEPIZDHSCHKGRV-UHFFFAOYSA-N
XLogP-0.32
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.19
LogP ≤ 5-0.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2,4-dioxo-1,3,8-triazaspiro[4.5]decan-1-yl) 2,2,2-trifluoroacetate?
The IUPAC name of (2,4-dioxo-1,3,8-triazaspiro[4.5]decan-1-yl) 2,2,2-trifluoroacetate (CID 68564696) is (2,4-dioxo-1,3,8-triazaspiro[4.5]decan-1-yl) 2,2,2-trifluoroacetate.
What is the SMILES notation for (2,4-dioxo-1,3,8-triazaspiro[4.5]decan-1-yl) 2,2,2-trifluoroacetate?
The canonical SMILES for (2,4-dioxo-1,3,8-triazaspiro[4.5]decan-1-yl) 2,2,2-trifluoroacetate is O=C1NC(=O)C2(CCNCC2)N1OC(=O)C(F)(F)F.
What is the InChIKey of (2,4-dioxo-1,3,8-triazaspiro[4.5]decan-1-yl) 2,2,2-trifluoroacetate?
The InChIKey is XEPIZDHSCHKGRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F3N3O4/c10-9(11,12)6(17)19-15-7(18)14-5(16)8(15)1-3-13-4-2-8/h13H,1-4H2,(H,14,16,18).
What are the key properties of (2,4-dioxo-1,3,8-triazaspiro[4.5]decan-1-yl) 2,2,2-trifluoroacetate?
(2,4-dioxo-1,3,8-triazaspiro[4.5]decan-1-yl) 2,2,2-trifluoroacetate has a molecular weight of 281.19 g/mol, XLogP of -0.32, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-dioxo-1,3,8-triazaspiro[4.5]decan-1-yl) 2,2,2-trifluoroacetate is sourced from PubChem (CID 68564696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).