[2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 2-[(4S)-4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetate

C13H17F3N4O6 — CID 8957719

About [2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 2-[(4S)-4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetate

[2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 2-[(4S)-4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetate (PubChem CID 8957719) has the molecular formula C13H17F3N4O6 and a molecular weight of 382.30 g/mol. Its IUPAC name is [2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 2-[(4S)-4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetate.

Molecular Properties

• Compound Name: [2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 2-[(4S)-4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetate
• PubChem CID: 8957719
• Molecular Formula: C13H17F3N4O6
• Molecular Weight: 382.30 g/mol
• Exact Mass: 382.11
• IUPAC Name: [2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 2-[(4S)-4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetate
• SMILES: CC[C@]1(C)NC(=O)N(CC(=O)OCC(=O)NC(=O)NCC(F)(F)F)C1=O
• InChI: InChI=1S/C13H17F3N4O6/c1-3-12(2)9(23)20(11(25)19-12)4-8(22)26-5-7(21)18-10(24)17-6-13(14,15)16/h3-6H2,1-2H3,(H,19,25)(H2,17,18,21,24)/t12-/m0/s1
• InChIKey: YGBWUMORGWWVBE-LBPRGKRZSA-N
• XLogP: -0.36
• TPSA: 133.91 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	382.30
LogP ≤ 5	-0.36
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 2-[(4S)-4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetate?

The IUPAC name of [2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 2-[(4S)-4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetate (CID 8957719) is [2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 2-[(4S)-4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetate.

What is the SMILES notation for [2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 2-[(4S)-4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetate?

The canonical SMILES for [2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 2-[(4S)-4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetate is CC[C@]1(C)NC(=O)N(CC(=O)OCC(=O)NC(=O)NCC(F)(F)F)C1=O.

What is the InChIKey of [2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 2-[(4S)-4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetate?

The InChIKey is YGBWUMORGWWVBE-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H17F3N4O6/c1-3-12(2)9(23)20(11(25)19-12)4-8(22)26-5-7(21)18-10(24)17-6-13(14,15)16/h3-6H2,1-2H3,(H,19,25)(H2,17,18,21,24)/t12-/m0/s1.

What are the key properties of [2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 2-[(4S)-4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetate?

[2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl] 2-[(4S)-4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetate has a molecular weight of 382.30 g/mol, XLogP of -0.36, 6 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-[(4S)-4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetate is sourced from PubChem (CID 8957719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).