tert-butyl 2-[4-methyl-2,5-dioxo-1-(2,2,2-trifluoroethyl)imidazolidin-4-yl]acetate

C12H17F3N2O4 — CID 86707726

IUPACtert-butyl 2-[4-methyl-2,5-dioxo-1-(2,2,2-trifluoroethyl)imidazolidin-4-yl]acetate
SMILESCC(C)(C)OC(=O)CC1(C)NC(=O)N(CC(F)(F)F)C1=O
InChIInChI=1S/C12H17F3N2O4/c1-10(2,3)21-7(18)5-11(4)8(19)17(9(20)16-11)6-12(13,14)15/h5-6H2,1-4H3,(H,16,20)
InChIKeyJVTRJPWVZHJZKG-UHFFFAOYSA-N
MW310.27 g/mol
LogP1.59
Rot. Bonds3

About tert-butyl 2-[4-methyl-2,5-dioxo-1-(2,2,2-trifluoroethyl)imidazolidin-4-yl]acetate

tert-butyl 2-[4-methyl-2,5-dioxo-1-(2,2,2-trifluoroethyl)imidazolidin-4-yl]acetate (PubChem CID 86707726) has the molecular formula C12H17F3N2O4 and a molecular weight of 310.27 g/mol. Its IUPAC name is tert-butyl 2-[4-methyl-2,5-dioxo-1-(2,2,2-trifluoroethyl)imidazolidin-4-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[4-methyl-2,5-dioxo-1-(2,2,2-trifluoroethyl)imidazolidin-4-yl]acetate
PubChem CID86707726
Molecular FormulaC12H17F3N2O4
Molecular Weight310.27 g/mol
Exact Mass310.11
IUPAC Nametert-butyl 2-[4-methyl-2,5-dioxo-1-(2,2,2-trifluoroethyl)imidazolidin-4-yl]acetate
SMILESCC(C)(C)OC(=O)CC1(C)NC(=O)N(CC(F)(F)F)C1=O
InChIInChI=1S/C12H17F3N2O4/c1-10(2,3)21-7(18)5-11(4)8(19)17(9(20)16-11)6-12(13,14)15/h5-6H2,1-4H3,(H,16,20)
InChIKeyJVTRJPWVZHJZKG-UHFFFAOYSA-N
XLogP1.59
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.27
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-methyl-2,5-dioxo-1-(2,2,2-trifluoroethyl)imidazolidin-4-yl]acetate?
The IUPAC name of tert-butyl 2-[4-methyl-2,5-dioxo-1-(2,2,2-trifluoroethyl)imidazolidin-4-yl]acetate (CID 86707726) is tert-butyl 2-[4-methyl-2,5-dioxo-1-(2,2,2-trifluoroethyl)imidazolidin-4-yl]acetate.
What is the SMILES notation for tert-butyl 2-[4-methyl-2,5-dioxo-1-(2,2,2-trifluoroethyl)imidazolidin-4-yl]acetate?
The canonical SMILES for tert-butyl 2-[4-methyl-2,5-dioxo-1-(2,2,2-trifluoroethyl)imidazolidin-4-yl]acetate is CC(C)(C)OC(=O)CC1(C)NC(=O)N(CC(F)(F)F)C1=O.
What is the InChIKey of tert-butyl 2-[4-methyl-2,5-dioxo-1-(2,2,2-trifluoroethyl)imidazolidin-4-yl]acetate?
The InChIKey is JVTRJPWVZHJZKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F3N2O4/c1-10(2,3)21-7(18)5-11(4)8(19)17(9(20)16-11)6-12(13,14)15/h5-6H2,1-4H3,(H,16,20).
What are the key properties of tert-butyl 2-[4-methyl-2,5-dioxo-1-(2,2,2-trifluoroethyl)imidazolidin-4-yl]acetate?
tert-butyl 2-[4-methyl-2,5-dioxo-1-(2,2,2-trifluoroethyl)imidazolidin-4-yl]acetate has a molecular weight of 310.27 g/mol, XLogP of 1.59, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-methyl-2,5-dioxo-1-(2,2,2-trifluoroethyl)imidazolidin-4-yl]acetate is sourced from PubChem (CID 86707726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).