[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)propanoate

C12H16F3N3O5 — CID 8657693

IUPAC[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)propanoate
SMILESCC1(C)NC(=O)N(CCC(=O)OCC(=O)NCC(F)(F)F)C1=O
InChIInChI=1S/C12H16F3N3O5/c1-11(2)9(21)18(10(22)17-11)4-3-8(20)23-5-7(19)16-6-12(13,14)15/h3-6H2,1-2H3,(H,16,19)(H,17,22)
InChIKeySXEXXNSQLOQEGF-UHFFFAOYSA-N
MW339.27 g/mol
LogP-0.07
Rot. Bonds6

About [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)propanoate

[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)propanoate (PubChem CID 8657693) has the molecular formula C12H16F3N3O5 and a molecular weight of 339.27 g/mol. Its IUPAC name is [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)propanoate.

Molecular Properties

Compound Name[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)propanoate
PubChem CID8657693
Molecular FormulaC12H16F3N3O5
Molecular Weight339.27 g/mol
Exact Mass339.10
IUPAC Name[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)propanoate
SMILESCC1(C)NC(=O)N(CCC(=O)OCC(=O)NCC(F)(F)F)C1=O
InChIInChI=1S/C12H16F3N3O5/c1-11(2)9(21)18(10(22)17-11)4-3-8(20)23-5-7(19)16-6-12(13,14)15/h3-6H2,1-2H3,(H,16,19)(H,17,22)
InChIKeySXEXXNSQLOQEGF-UHFFFAOYSA-N
XLogP-0.07
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.27
LogP ≤ 5-0.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)propanoate
CID 8656704
[2-[(2-fluorophenyl)methylamino]-2-oxoethyl] 3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)propanoate
CID 8631154
[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)propanoate
CID 46814950
[2-(1-adamantylmethylamino)-2-oxoethyl] 3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)propanoate
CID 8658096
[2-(4-chloroanilino)-2-oxoethyl] 3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)propanoate
CID 8656733
3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-N-(4-hydroxy-2,2-dimethylbutyl)propanamide
CID 103825428
[2-(1-adamantyl)-2-oxoethyl] 3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)propanoate
CID 8656894
3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-N-methylpropanamide
CID 60656567
propan-2-yl 3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)propanoate
CID 112722968
[2-(3-fluorophenyl)-2-oxoethyl] 3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)propanoate
CID 8807150
[2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 2-[(4S)-4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetate
CID 8957719
[2-(4-chloroanilino)-2-oxoethyl] 4-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)butanoate
CID 8703230

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)propanoate?
The IUPAC name of [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)propanoate (CID 8657693) is [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)propanoate.
What is the SMILES notation for [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)propanoate?
The canonical SMILES for [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)propanoate is CC1(C)NC(=O)N(CCC(=O)OCC(=O)NCC(F)(F)F)C1=O.
What is the InChIKey of [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)propanoate?
The InChIKey is SXEXXNSQLOQEGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3N3O5/c1-11(2)9(21)18(10(22)17-11)4-3-8(20)23-5-7(19)16-6-12(13,14)15/h3-6H2,1-2H3,(H,16,19)(H,17,22).
What are the key properties of [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)propanoate?
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)propanoate has a molecular weight of 339.27 g/mol, XLogP of -0.07, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)propanoate is sourced from PubChem (CID 8657693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).