3-methyl-3-(2-methylpropyl)-1-(3,3,3-trifluoro-2-hydroxypropyl)pyrrolidine-2,5-dione

C12H18F3NO3 — CID 86792573

IUPAC3-methyl-3-(2-methylpropyl)-1-(3,3,3-trifluoro-2-hydroxypropyl)pyrrolidine-2,5-dione
SMILESCC(C)CC1(C)CC(=O)N(CC(O)C(F)(F)F)C1=O
InChIInChI=1S/C12H18F3NO3/c1-7(2)4-11(3)5-9(18)16(10(11)19)6-8(17)12(13,14)15/h7-8,17H,4-6H2,1-3H3
InChIKeyXSOKHYYSXSMLRT-UHFFFAOYSA-N
MW281.27 g/mol
LogP1.72
Rot. Bonds4

About 3-methyl-3-(2-methylpropyl)-1-(3,3,3-trifluoro-2-hydroxypropyl)pyrrolidine-2,5-dione

3-methyl-3-(2-methylpropyl)-1-(3,3,3-trifluoro-2-hydroxypropyl)pyrrolidine-2,5-dione (PubChem CID 86792573) has the molecular formula C12H18F3NO3 and a molecular weight of 281.27 g/mol. Its IUPAC name is 3-methyl-3-(2-methylpropyl)-1-(3,3,3-trifluoro-2-hydroxypropyl)pyrrolidine-2,5-dione.

Molecular Properties

Compound Name3-methyl-3-(2-methylpropyl)-1-(3,3,3-trifluoro-2-hydroxypropyl)pyrrolidine-2,5-dione
PubChem CID86792573
Molecular FormulaC12H18F3NO3
Molecular Weight281.27 g/mol
Exact Mass281.12
IUPAC Name3-methyl-3-(2-methylpropyl)-1-(3,3,3-trifluoro-2-hydroxypropyl)pyrrolidine-2,5-dione
SMILESCC(C)CC1(C)CC(=O)N(CC(O)C(F)(F)F)C1=O
InChIInChI=1S/C12H18F3NO3/c1-7(2)4-11(3)5-9(18)16(10(11)19)6-8(17)12(13,14)15/h7-8,17H,4-6H2,1-3H3
InChIKeyXSOKHYYSXSMLRT-UHFFFAOYSA-N
XLogP1.72
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.27
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(2-Hydroxybutyl)-3-methyl-3-(2-methylpropyl)pyrrolidine-2,5-dione
CID 121515499
8-methyl-2-[(2S)-4,4,4-trifluoro-2-hydroxybutyl]-2-azaspiro[4.5]decane-1,3-dione
CID 129400075
2-ethyl-1-[(3S,4S)-3-fluoro-4-hydroxypyrrolidin-1-yl]hexan-1-one
CID 146509933
2-Ethyl-1-(3-fluoro-4-hydroxypyrrolidin-1-yl)hexan-1-one
CID 146509965
1-(3-Fluoro-4-hydroxypyrrolidin-1-yl)-2-methylhexan-1-one
CID 146509990
3,3-Diethyl-1-(3,3,3-trifluoro-2-hydroxypropyl)pyrrolidine-2,5-dione
CID 91648310
(3R)-3-methyl-3-(2-methylpropyl)-1-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]pyrrolidine-2,5-dione
CID 97881332
(3S)-3-methyl-3-(2-methylpropyl)-1-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]pyrrolidine-2,5-dione
CID 97881333
(3R)-3-methyl-3-(2-methylpropyl)-1-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]pyrrolidine-2,5-dione
CID 97881334
(3S)-3-methyl-3-(2-methylpropyl)-1-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]pyrrolidine-2,5-dione
CID 97881335
3,3-diethyl-1-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]pyrrolidine-2,5-dione
CID 99704680
3,3-diethyl-1-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]pyrrolidine-2,5-dione
CID 99704683

Frequently Asked Questions

What is the IUPAC name of 3-methyl-3-(2-methylpropyl)-1-(3,3,3-trifluoro-2-hydroxypropyl)pyrrolidine-2,5-dione?
The IUPAC name of 3-methyl-3-(2-methylpropyl)-1-(3,3,3-trifluoro-2-hydroxypropyl)pyrrolidine-2,5-dione (CID 86792573) is 3-methyl-3-(2-methylpropyl)-1-(3,3,3-trifluoro-2-hydroxypropyl)pyrrolidine-2,5-dione.
What is the SMILES notation for 3-methyl-3-(2-methylpropyl)-1-(3,3,3-trifluoro-2-hydroxypropyl)pyrrolidine-2,5-dione?
The canonical SMILES for 3-methyl-3-(2-methylpropyl)-1-(3,3,3-trifluoro-2-hydroxypropyl)pyrrolidine-2,5-dione is CC(C)CC1(C)CC(=O)N(CC(O)C(F)(F)F)C1=O.
What is the InChIKey of 3-methyl-3-(2-methylpropyl)-1-(3,3,3-trifluoro-2-hydroxypropyl)pyrrolidine-2,5-dione?
The InChIKey is XSOKHYYSXSMLRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F3NO3/c1-7(2)4-11(3)5-9(18)16(10(11)19)6-8(17)12(13,14)15/h7-8,17H,4-6H2,1-3H3.
What are the key properties of 3-methyl-3-(2-methylpropyl)-1-(3,3,3-trifluoro-2-hydroxypropyl)pyrrolidine-2,5-dione?
3-methyl-3-(2-methylpropyl)-1-(3,3,3-trifluoro-2-hydroxypropyl)pyrrolidine-2,5-dione has a molecular weight of 281.27 g/mol, XLogP of 1.72, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-3-(2-methylpropyl)-1-(3,3,3-trifluoro-2-hydroxypropyl)pyrrolidine-2,5-dione is sourced from PubChem (CID 86792573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).