(3S)-4-oxopyrrolidine-3-carboxamide;2,2,2-trifluoroacetic acid

C7H9F3N2O4 — CID 68646817

IUPAC(3S)-4-oxopyrrolidine-3-carboxamide;2,2,2-trifluoroacetic acid
SMILESNC(=O)[C@H]1CNCC1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C5H8N2O2.C2HF3O2/c6-5(9)3-1-7-2-4(3)8;3-2(4,5)1(6)7/h3,7H,1-2H2,(H2,6,9);(H,6,7)/t3-;/m0./s1
InChIKeyPGABTWULMCYWFP-DFWYDOINSA-N
MW242.15 g/mol
LogP-1.11
Rot. Bonds1

About (3S)-4-oxopyrrolidine-3-carboxamide;2,2,2-trifluoroacetic acid

(3S)-4-oxopyrrolidine-3-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 68646817) has the molecular formula C7H9F3N2O4 and a molecular weight of 242.15 g/mol. Its IUPAC name is (3S)-4-oxopyrrolidine-3-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(3S)-4-oxopyrrolidine-3-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID68646817
Molecular FormulaC7H9F3N2O4
Molecular Weight242.15 g/mol
Exact Mass242.05
IUPAC Name(3S)-4-oxopyrrolidine-3-carboxamide;2,2,2-trifluoroacetic acid
SMILESNC(=O)[C@H]1CNCC1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C5H8N2O2.C2HF3O2/c6-5(9)3-1-7-2-4(3)8;3-2(4,5)1(6)7/h3,7H,1-2H2,(H2,6,9);(H,6,7)/t3-;/m0./s1
InChIKeyPGABTWULMCYWFP-DFWYDOINSA-N
XLogP-1.11
TPSA109.49 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.15
LogP ≤ 5-1.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3S)-4-oxopyrrolidine-3-carboxamide;2,2,2-trifluoroacetic 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 (3S)-4-oxopyrrolidine-3-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of (3S)-4-oxopyrrolidine-3-carboxamide;2,2,2-trifluoroacetic acid (CID 68646817) is (3S)-4-oxopyrrolidine-3-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (3S)-4-oxopyrrolidine-3-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for (3S)-4-oxopyrrolidine-3-carboxamide;2,2,2-trifluoroacetic acid is NC(=O)[C@H]1CNCC1=O.O=C(O)C(F)(F)F.
What is the InChIKey of (3S)-4-oxopyrrolidine-3-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is PGABTWULMCYWFP-DFWYDOINSA-N. The full InChI is InChI=1S/C5H8N2O2.C2HF3O2/c6-5(9)3-1-7-2-4(3)8;3-2(4,5)1(6)7/h3,7H,1-2H2,(H2,6,9);(H,6,7)/t3-;/m0./s1.
What are the key properties of (3S)-4-oxopyrrolidine-3-carboxamide;2,2,2-trifluoroacetic acid?
(3S)-4-oxopyrrolidine-3-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 242.15 g/mol, XLogP of -1.11, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-oxopyrrolidine-3-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 68646817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).