3-tert-butyl-3-methyl-5-methylidene-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one

C12H18F3NO — CID 159689835

IUPAC3-tert-butyl-3-methyl-5-methylidene-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one
SMILESC=C1CC(C)(C(C)(C)C)C(=O)N1CC(F)(F)F
InChIInChI=1S/C12H18F3NO/c1-8-6-11(5,10(2,3)4)9(17)16(8)7-12(13,14)15/h1,6-7H2,2-5H3
InChIKeyUZLWOOFITQDXTE-UHFFFAOYSA-N
MW249.28 g/mol
LogP3.35
Rot. Bonds1

About 3-tert-butyl-3-methyl-5-methylidene-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one

3-tert-butyl-3-methyl-5-methylidene-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one (PubChem CID 159689835) has the molecular formula C12H18F3NO and a molecular weight of 249.28 g/mol. Its IUPAC name is 3-tert-butyl-3-methyl-5-methylidene-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one.

Molecular Properties

Compound Name3-tert-butyl-3-methyl-5-methylidene-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one
PubChem CID159689835
Molecular FormulaC12H18F3NO
Molecular Weight249.28 g/mol
Exact Mass249.13
IUPAC Name3-tert-butyl-3-methyl-5-methylidene-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one
SMILESC=C1CC(C)(C(C)(C)C)C(=O)N1CC(F)(F)F
InChIInChI=1S/C12H18F3NO/c1-8-6-11(5,10(2,3)4)9(17)16(8)7-12(13,14)15/h1,6-7H2,2-5H3
InChIKeyUZLWOOFITQDXTE-UHFFFAOYSA-N
XLogP3.35
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.28
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-3-methyl-5-methylidene-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one?
The IUPAC name of 3-tert-butyl-3-methyl-5-methylidene-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one (CID 159689835) is 3-tert-butyl-3-methyl-5-methylidene-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one.
What is the SMILES notation for 3-tert-butyl-3-methyl-5-methylidene-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one?
The canonical SMILES for 3-tert-butyl-3-methyl-5-methylidene-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one is C=C1CC(C)(C(C)(C)C)C(=O)N1CC(F)(F)F.
What is the InChIKey of 3-tert-butyl-3-methyl-5-methylidene-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one?
The InChIKey is UZLWOOFITQDXTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F3NO/c1-8-6-11(5,10(2,3)4)9(17)16(8)7-12(13,14)15/h1,6-7H2,2-5H3.
What are the key properties of 3-tert-butyl-3-methyl-5-methylidene-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one?
3-tert-butyl-3-methyl-5-methylidene-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one has a molecular weight of 249.28 g/mol, XLogP of 3.35, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-3-methyl-5-methylidene-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one is sourced from PubChem (CID 159689835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).