4,4-difluoro-3-hydroxy-1-methyl-3-(3-methylbut-1-ynyl)pyrrolidin-2-one

C10H13F2NO2 — CID 121480129

IUPAC4,4-difluoro-3-hydroxy-1-methyl-3-(3-methylbut-1-ynyl)pyrrolidin-2-one
SMILESCC(C)C#CC1(O)C(=O)N(C)CC1(F)F
InChIInChI=1S/C10H13F2NO2/c1-7(2)4-5-9(15)8(14)13(3)6-10(9,11)12/h7,15H,6H2,1-3H3
InChIKeyKQBPPYOIZIMUDT-UHFFFAOYSA-N
MW217.22 g/mol
LogP0.48
Rot. Bonds

About 4,4-difluoro-3-hydroxy-1-methyl-3-(3-methylbut-1-ynyl)pyrrolidin-2-one

4,4-difluoro-3-hydroxy-1-methyl-3-(3-methylbut-1-ynyl)pyrrolidin-2-one (PubChem CID 121480129) has the molecular formula C10H13F2NO2 and a molecular weight of 217.22 g/mol. Its IUPAC name is 4,4-difluoro-3-hydroxy-1-methyl-3-(3-methylbut-1-ynyl)pyrrolidin-2-one.

Molecular Properties

Compound Name4,4-difluoro-3-hydroxy-1-methyl-3-(3-methylbut-1-ynyl)pyrrolidin-2-one
PubChem CID121480129
Molecular FormulaC10H13F2NO2
Molecular Weight217.22 g/mol
Exact Mass217.09
IUPAC Name4,4-difluoro-3-hydroxy-1-methyl-3-(3-methylbut-1-ynyl)pyrrolidin-2-one
SMILESCC(C)C#CC1(O)C(=O)N(C)CC1(F)F
InChIInChI=1S/C10H13F2NO2/c1-7(2)4-5-9(15)8(14)13(3)6-10(9,11)12/h7,15H,6H2,1-3H3
InChIKeyKQBPPYOIZIMUDT-UHFFFAOYSA-N
XLogP0.48
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.22
LogP ≤ 50.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,4-difluoro-3-hydroxy-1-methyl-3-(3-methylbut-1-ynyl)pyrrolidin-2-one?
The IUPAC name of 4,4-difluoro-3-hydroxy-1-methyl-3-(3-methylbut-1-ynyl)pyrrolidin-2-one (CID 121480129) is 4,4-difluoro-3-hydroxy-1-methyl-3-(3-methylbut-1-ynyl)pyrrolidin-2-one.
What is the SMILES notation for 4,4-difluoro-3-hydroxy-1-methyl-3-(3-methylbut-1-ynyl)pyrrolidin-2-one?
The canonical SMILES for 4,4-difluoro-3-hydroxy-1-methyl-3-(3-methylbut-1-ynyl)pyrrolidin-2-one is CC(C)C#CC1(O)C(=O)N(C)CC1(F)F.
What is the InChIKey of 4,4-difluoro-3-hydroxy-1-methyl-3-(3-methylbut-1-ynyl)pyrrolidin-2-one?
The InChIKey is KQBPPYOIZIMUDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13F2NO2/c1-7(2)4-5-9(15)8(14)13(3)6-10(9,11)12/h7,15H,6H2,1-3H3.
What are the key properties of 4,4-difluoro-3-hydroxy-1-methyl-3-(3-methylbut-1-ynyl)pyrrolidin-2-one?
4,4-difluoro-3-hydroxy-1-methyl-3-(3-methylbut-1-ynyl)pyrrolidin-2-one has a molecular weight of 217.22 g/mol, XLogP of 0.48, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-difluoro-3-hydroxy-1-methyl-3-(3-methylbut-1-ynyl)pyrrolidin-2-one is sourced from PubChem (CID 121480129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).