[2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetate

C14H17F3N4O6 — CID 8565373

IUPAC[2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetate
SMILESO=C(COC(=O)CN1C(=O)NC2(CCCC2)C1=O)NC(=O)NCC(F)(F)F
InChIInChI=1S/C14H17F3N4O6/c15-14(16,17)7-18-11(25)19-8(22)6-27-9(23)5-21-10(24)13(20-12(21)26)3-1-2-4-13/h1-7H2,(H,20,26)(H2,18,19,22,25)
InChIKeyNBELUOPNOQAWFO-UHFFFAOYSA-N
MW394.31 g/mol
LogP-0.22
Rot. Bonds5

About [2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetate

[2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetate (PubChem CID 8565373) has the molecular formula C14H17F3N4O6 and a molecular weight of 394.31 g/mol. Its IUPAC name is [2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetate.

Molecular Properties

Compound Name[2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetate
PubChem CID8565373
Molecular FormulaC14H17F3N4O6
Molecular Weight394.31 g/mol
Exact Mass394.11
IUPAC Name[2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetate
SMILESO=C(COC(=O)CN1C(=O)NC2(CCCC2)C1=O)NC(=O)NCC(F)(F)F
InChIInChI=1S/C14H17F3N4O6/c15-14(16,17)7-18-11(25)19-8(22)6-27-9(23)5-21-10(24)13(20-12(21)26)3-1-2-4-13/h1-7H2,(H,20,26)(H2,18,19,22,25)
InChIKeyNBELUOPNOQAWFO-UHFFFAOYSA-N
XLogP-0.22
TPSA133.91 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.31
LogP ≤ 5-0.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetate?
The IUPAC name of [2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetate (CID 8565373) is [2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetate.
What is the SMILES notation for [2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetate?
The canonical SMILES for [2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetate is O=C(COC(=O)CN1C(=O)NC2(CCCC2)C1=O)NC(=O)NCC(F)(F)F.
What is the InChIKey of [2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetate?
The InChIKey is NBELUOPNOQAWFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F3N4O6/c15-14(16,17)7-18-11(25)19-8(22)6-27-9(23)5-21-10(24)13(20-12(21)26)3-1-2-4-13/h1-7H2,(H,20,26)(H2,18,19,22,25).
What are the key properties of [2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetate?
[2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetate has a molecular weight of 394.31 g/mol, XLogP of -0.22, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetate is sourced from PubChem (CID 8565373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).