1-(4-cyclopropyl-2,4-dioxobutyl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid

C19H20F3NO6S — CID 66771323

IUPAC1-(4-cyclopropyl-2,4-dioxobutyl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid
SMILESO=C(CC(=O)C1CC1)CN1CC(S(=O)(=O)c2ccccc2C(F)(F)F)CC1C(=O)O
InChIInChI=1S/C19H20F3NO6S/c20-19(21,22)14-3-1-2-4-17(14)30(28,29)13-8-15(18(26)27)23(10-13)9-12(24)7-16(25)11-5-6-11/h1-4,11,13,15H,5-10H2,(H,26,27)
InChIKeyQSDUOOBRZWKGEZ-UHFFFAOYSA-N
MW447.43 g/mol
LogP1.94
Rot. Bonds8

About 1-(4-cyclopropyl-2,4-dioxobutyl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid

1-(4-cyclopropyl-2,4-dioxobutyl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid (PubChem CID 66771323) has the molecular formula C19H20F3NO6S and a molecular weight of 447.43 g/mol. Its IUPAC name is 1-(4-cyclopropyl-2,4-dioxobutyl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-(4-cyclopropyl-2,4-dioxobutyl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid
PubChem CID66771323
Molecular FormulaC19H20F3NO6S
Molecular Weight447.43 g/mol
Exact Mass447.10
IUPAC Name1-(4-cyclopropyl-2,4-dioxobutyl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid
SMILESO=C(CC(=O)C1CC1)CN1CC(S(=O)(=O)c2ccccc2C(F)(F)F)CC1C(=O)O
InChIInChI=1S/C19H20F3NO6S/c20-19(21,22)14-3-1-2-4-17(14)30(28,29)13-8-15(18(26)27)23(10-13)9-12(24)7-16(25)11-5-6-11/h1-4,11,13,15H,5-10H2,(H,26,27)
InChIKeyQSDUOOBRZWKGEZ-UHFFFAOYSA-N
XLogP1.94
TPSA108.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.43
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 1-(4-cyclopropyl-2,4-dioxobutyl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(4-cyclopropyl-2,4-dioxobutyl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid?
The IUPAC name of 1-(4-cyclopropyl-2,4-dioxobutyl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid (CID 66771323) is 1-(4-cyclopropyl-2,4-dioxobutyl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-(4-cyclopropyl-2,4-dioxobutyl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-(4-cyclopropyl-2,4-dioxobutyl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid is O=C(CC(=O)C1CC1)CN1CC(S(=O)(=O)c2ccccc2C(F)(F)F)CC1C(=O)O.
What is the InChIKey of 1-(4-cyclopropyl-2,4-dioxobutyl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid?
The InChIKey is QSDUOOBRZWKGEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F3NO6S/c20-19(21,22)14-3-1-2-4-17(14)30(28,29)13-8-15(18(26)27)23(10-13)9-12(24)7-16(25)11-5-6-11/h1-4,11,13,15H,5-10H2,(H,26,27).
What are the key properties of 1-(4-cyclopropyl-2,4-dioxobutyl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid?
1-(4-cyclopropyl-2,4-dioxobutyl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid has a molecular weight of 447.43 g/mol, XLogP of 1.94, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-cyclopropyl-2,4-dioxobutyl)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 66771323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).