4-(2,5-dioxopyrrolidin-1-yl)-N-(trifluoromethylsulfonyl)butanamide

C9H11F3N2O5S — CID 90059814

IUPAC4-(2,5-dioxopyrrolidin-1-yl)-N-(trifluoromethylsulfonyl)butanamide
SMILESO=C(CCCN1C(=O)CCC1=O)NS(=O)(=O)C(F)(F)F
InChIInChI=1S/C9H11F3N2O5S/c10-9(11,12)20(18,19)13-6(15)2-1-5-14-7(16)3-4-8(14)17/h1-5H2,(H,13,15)
InChIKeyZHOLDDKEFXZDAK-UHFFFAOYSA-N
MW316.26 g/mol
LogP-0.12
Rot. Bonds5

About 4-(2,5-dioxopyrrolidin-1-yl)-N-(trifluoromethylsulfonyl)butanamide

4-(2,5-dioxopyrrolidin-1-yl)-N-(trifluoromethylsulfonyl)butanamide (PubChem CID 90059814) has the molecular formula C9H11F3N2O5S and a molecular weight of 316.26 g/mol. Its IUPAC name is 4-(2,5-dioxopyrrolidin-1-yl)-N-(trifluoromethylsulfonyl)butanamide.

Molecular Properties

Compound Name4-(2,5-dioxopyrrolidin-1-yl)-N-(trifluoromethylsulfonyl)butanamide
PubChem CID90059814
Molecular FormulaC9H11F3N2O5S
Molecular Weight316.26 g/mol
Exact Mass316.03
IUPAC Name4-(2,5-dioxopyrrolidin-1-yl)-N-(trifluoromethylsulfonyl)butanamide
SMILESO=C(CCCN1C(=O)CCC1=O)NS(=O)(=O)C(F)(F)F
InChIInChI=1S/C9H11F3N2O5S/c10-9(11,12)20(18,19)13-6(15)2-1-5-14-7(16)3-4-8(14)17/h1-5H2,(H,13,15)
InChIKeyZHOLDDKEFXZDAK-UHFFFAOYSA-N
XLogP-0.12
TPSA100.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.26
LogP ≤ 5-0.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(2,5-dioxopyrrolidin-1-yl)-N-(trifluoromethylsulfonyl)butanamide?
The IUPAC name of 4-(2,5-dioxopyrrolidin-1-yl)-N-(trifluoromethylsulfonyl)butanamide (CID 90059814) is 4-(2,5-dioxopyrrolidin-1-yl)-N-(trifluoromethylsulfonyl)butanamide.
What is the SMILES notation for 4-(2,5-dioxopyrrolidin-1-yl)-N-(trifluoromethylsulfonyl)butanamide?
The canonical SMILES for 4-(2,5-dioxopyrrolidin-1-yl)-N-(trifluoromethylsulfonyl)butanamide is O=C(CCCN1C(=O)CCC1=O)NS(=O)(=O)C(F)(F)F.
What is the InChIKey of 4-(2,5-dioxopyrrolidin-1-yl)-N-(trifluoromethylsulfonyl)butanamide?
The InChIKey is ZHOLDDKEFXZDAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F3N2O5S/c10-9(11,12)20(18,19)13-6(15)2-1-5-14-7(16)3-4-8(14)17/h1-5H2,(H,13,15).
What are the key properties of 4-(2,5-dioxopyrrolidin-1-yl)-N-(trifluoromethylsulfonyl)butanamide?
4-(2,5-dioxopyrrolidin-1-yl)-N-(trifluoromethylsulfonyl)butanamide has a molecular weight of 316.26 g/mol, XLogP of -0.12, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,5-dioxopyrrolidin-1-yl)-N-(trifluoromethylsulfonyl)butanamide is sourced from PubChem (CID 90059814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).