2,5-dioxo-3-[2-(2,2,2-trichloroacetyl)pyrrol-1-yl]pyrrolidine-3-carboxylic acid

C11H7Cl3N2O5 — CID 67352888

IUPAC2,5-dioxo-3-[2-(2,2,2-trichloroacetyl)pyrrol-1-yl]pyrrolidine-3-carboxylic acid
SMILESO=C1CC(C(=O)O)(n2cccc2C(=O)C(Cl)(Cl)Cl)C(=O)N1
InChIInChI=1S/C11H7Cl3N2O5/c12-11(13,14)7(18)5-2-1-3-16(5)10(9(20)21)4-6(17)15-8(10)19/h1-3H,4H2,(H,20,21)(H,15,17,19)
InChIKeyZSPYVLFOFYRGGI-UHFFFAOYSA-N
MW353.55 g/mol
LogP0.87
Rot. Bonds3

About 2,5-dioxo-3-[2-(2,2,2-trichloroacetyl)pyrrol-1-yl]pyrrolidine-3-carboxylic acid

2,5-dioxo-3-[2-(2,2,2-trichloroacetyl)pyrrol-1-yl]pyrrolidine-3-carboxylic acid (PubChem CID 67352888) has the molecular formula C11H7Cl3N2O5 and a molecular weight of 353.55 g/mol. Its IUPAC name is 2,5-dioxo-3-[2-(2,2,2-trichloroacetyl)pyrrol-1-yl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name2,5-dioxo-3-[2-(2,2,2-trichloroacetyl)pyrrol-1-yl]pyrrolidine-3-carboxylic acid
PubChem CID67352888
Molecular FormulaC11H7Cl3N2O5
Molecular Weight353.55 g/mol
Exact Mass351.94
IUPAC Name2,5-dioxo-3-[2-(2,2,2-trichloroacetyl)pyrrol-1-yl]pyrrolidine-3-carboxylic acid
SMILESO=C1CC(C(=O)O)(n2cccc2C(=O)C(Cl)(Cl)Cl)C(=O)N1
InChIInChI=1S/C11H7Cl3N2O5/c12-11(13,14)7(18)5-2-1-3-16(5)10(9(20)21)4-6(17)15-8(10)19/h1-3H,4H2,(H,20,21)(H,15,17,19)
InChIKeyZSPYVLFOFYRGGI-UHFFFAOYSA-N
XLogP0.87
TPSA105.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.55
LogP ≤ 50.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,5-dioxo-3-[2-(2,2,2-trichloroacetyl)pyrrol-1-yl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 2,5-dioxo-3-[2-(2,2,2-trichloroacetyl)pyrrol-1-yl]pyrrolidine-3-carboxylic acid (CID 67352888) is 2,5-dioxo-3-[2-(2,2,2-trichloroacetyl)pyrrol-1-yl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 2,5-dioxo-3-[2-(2,2,2-trichloroacetyl)pyrrol-1-yl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 2,5-dioxo-3-[2-(2,2,2-trichloroacetyl)pyrrol-1-yl]pyrrolidine-3-carboxylic acid is O=C1CC(C(=O)O)(n2cccc2C(=O)C(Cl)(Cl)Cl)C(=O)N1.
What is the InChIKey of 2,5-dioxo-3-[2-(2,2,2-trichloroacetyl)pyrrol-1-yl]pyrrolidine-3-carboxylic acid?
The InChIKey is ZSPYVLFOFYRGGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7Cl3N2O5/c12-11(13,14)7(18)5-2-1-3-16(5)10(9(20)21)4-6(17)15-8(10)19/h1-3H,4H2,(H,20,21)(H,15,17,19).
What are the key properties of 2,5-dioxo-3-[2-(2,2,2-trichloroacetyl)pyrrol-1-yl]pyrrolidine-3-carboxylic acid?
2,5-dioxo-3-[2-(2,2,2-trichloroacetyl)pyrrol-1-yl]pyrrolidine-3-carboxylic acid has a molecular weight of 353.55 g/mol, XLogP of 0.87, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dioxo-3-[2-(2,2,2-trichloroacetyl)pyrrol-1-yl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 67352888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).