4-[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]piperazine-2,6-dione

C11H12F3N3O4 — CID 66083143

IUPAC4-[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]piperazine-2,6-dione
SMILESO=C1CN(C(=O)C2CC(=O)N(CC(F)(F)F)C2)CC(=O)N1
InChIInChI=1S/C11H12F3N3O4/c12-11(13,14)5-17-2-6(1-9(17)20)10(21)16-3-7(18)15-8(19)4-16/h6H,1-5H2,(H,15,18,19)
InChIKeyYQWWQRLDJVNCOT-UHFFFAOYSA-N
MW307.23 g/mol
LogP-1.12
Rot. Bonds2

About 4-[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]piperazine-2,6-dione

4-[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]piperazine-2,6-dione (PubChem CID 66083143) has the molecular formula C11H12F3N3O4 and a molecular weight of 307.23 g/mol. Its IUPAC name is 4-[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]piperazine-2,6-dione.

Molecular Properties

Compound Name4-[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]piperazine-2,6-dione
PubChem CID66083143
Molecular FormulaC11H12F3N3O4
Molecular Weight307.23 g/mol
Exact Mass307.08
IUPAC Name4-[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]piperazine-2,6-dione
SMILESO=C1CN(C(=O)C2CC(=O)N(CC(F)(F)F)C2)CC(=O)N1
InChIInChI=1S/C11H12F3N3O4/c12-11(13,14)5-17-2-6(1-9(17)20)10(21)16-3-7(18)15-8(19)4-16/h6H,1-5H2,(H,15,18,19)
InChIKeyYQWWQRLDJVNCOT-UHFFFAOYSA-N
XLogP-1.12
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.23
LogP ≤ 5-1.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]-1,4-diazepan-2-one
CID 62897940
(4S)-4-(piperazine-1-carbonyl)-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one
CID 124698826
4-(piperazine-1-carbonyl)-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one
CID 119403234
4-[1-(2-methoxyethyl)-5-oxopyrrolidine-3-carbonyl]piperazine-2,6-dione
CID 66085744
5-methyl-1-[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]piperidine-3-carboxylic acid
CID 122118625
4-[4-(4-fluorophenyl)piperazine-1-carbonyl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one
CID 55604569
(3S)-3-methyl-1-[(3R)-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]pyrrolidine-3-carboxylic acid
CID 124698086
4-[(3S,4R)-3-amino-4-phenylpyrrolidine-1-carbonyl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one
CID 120747956
(4S)-4-[(4R)-4-tert-butylazepane-1-carbonyl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one
CID 99808600
(4S)-4-[(2R)-2-tert-butylmorpholine-4-carbonyl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one
CID 129358208
(4R)-4-[(4R)-4-propylazepane-1-carbonyl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one
CID 94878389
(4S)-4-[(3S)-3-(methoxymethyl)piperidine-1-carbonyl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one
CID 96534782

Frequently Asked Questions

What is the IUPAC name of 4-[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]piperazine-2,6-dione?
The IUPAC name of 4-[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]piperazine-2,6-dione (CID 66083143) is 4-[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]piperazine-2,6-dione.
What is the SMILES notation for 4-[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]piperazine-2,6-dione?
The canonical SMILES for 4-[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]piperazine-2,6-dione is O=C1CN(C(=O)C2CC(=O)N(CC(F)(F)F)C2)CC(=O)N1.
What is the InChIKey of 4-[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]piperazine-2,6-dione?
The InChIKey is YQWWQRLDJVNCOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F3N3O4/c12-11(13,14)5-17-2-6(1-9(17)20)10(21)16-3-7(18)15-8(19)4-16/h6H,1-5H2,(H,15,18,19).
What are the key properties of 4-[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]piperazine-2,6-dione?
4-[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]piperazine-2,6-dione has a molecular weight of 307.23 g/mol, XLogP of -1.12, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]piperazine-2,6-dione is sourced from PubChem (CID 66083143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).