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

C12H16F3N3O5 — CID 7793431

IUPAC[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-[(4S)-4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetate
SMILESCC[C@]1(C)NC(=O)N(CC(=O)OCC(=O)NCC(F)(F)F)C1=O
InChIInChI=1S/C12H16F3N3O5/c1-3-11(2)9(21)18(10(22)17-11)4-8(20)23-5-7(19)16-6-12(13,14)15/h3-6H2,1-2H3,(H,16,19)(H,17,22)/t11-/m0/s1
InChIKeyMKWADXRYMKSHSU-NSHDSACASA-N
MW339.27 g/mol
LogP-0.07
Rot. Bonds6

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

[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-[(4S)-4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetate (PubChem CID 7793431) 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] 2-[(4S)-4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetate.

Molecular Properties

Compound Name[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-[(4S)-4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetate
PubChem CID7793431
Molecular FormulaC12H16F3N3O5
Molecular Weight339.27 g/mol
Exact Mass339.10
IUPAC Name[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-[(4S)-4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetate
SMILESCC[C@]1(C)NC(=O)N(CC(=O)OCC(=O)NCC(F)(F)F)C1=O
InChIInChI=1S/C12H16F3N3O5/c1-3-11(2)9(21)18(10(22)17-11)4-8(20)23-5-7(19)16-6-12(13,14)15/h3-6H2,1-2H3,(H,16,19)(H,17,22)/t11-/m0/s1
InChIKeyMKWADXRYMKSHSU-NSHDSACASA-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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Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-[(4S)-4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetate?
The IUPAC name of [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-[(4S)-4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetate (CID 7793431) is [2-oxo-2-(2,2,2-trifluoroethylamino)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-trifluoroethylamino)ethyl] 2-[(4S)-4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetate?
The canonical SMILES for [2-oxo-2-(2,2,2-trifluoroethylamino)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)NCC(F)(F)F)C1=O.
What is the InChIKey of [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-[(4S)-4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetate?
The InChIKey is MKWADXRYMKSHSU-NSHDSACASA-N. The full InChI is InChI=1S/C12H16F3N3O5/c1-3-11(2)9(21)18(10(22)17-11)4-8(20)23-5-7(19)16-6-12(13,14)15/h3-6H2,1-2H3,(H,16,19)(H,17,22)/t11-/m0/s1.
What are the key properties of [2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-[(4S)-4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetate?
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-[(4S)-4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetate 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] 2-[(4S)-4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetate is sourced from PubChem (CID 7793431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).