2-[(3R,4R)-4-benzyl-1-(2,2-difluoroethyl)-5-oxopyrrolidin-3-yl]-2-oxoacetic acid

C15H15F2NO4 — CID 138523476

IUPAC2-[(3R,4R)-4-benzyl-1-(2,2-difluoroethyl)-5-oxopyrrolidin-3-yl]-2-oxoacetic acid
SMILESO=C(O)C(=O)[C@H]1CN(CC(F)F)C(=O)[C@@H]1Cc1ccccc1
InChIInChI=1S/C15H15F2NO4/c16-12(17)8-18-7-11(13(19)15(21)22)10(14(18)20)6-9-4-2-1-3-5-9/h1-5,10-12H,6-8H2,(H,21,22)/t10-,11+/m1/s1
InChIKeyJJTJQKKEIALPPZ-MNOVXSKESA-N
MW311.28 g/mol
LogP1.22
Rot. Bonds6

About 2-[(3R,4R)-4-benzyl-1-(2,2-difluoroethyl)-5-oxopyrrolidin-3-yl]-2-oxoacetic acid

2-[(3R,4R)-4-benzyl-1-(2,2-difluoroethyl)-5-oxopyrrolidin-3-yl]-2-oxoacetic acid (PubChem CID 138523476) has the molecular formula C15H15F2NO4 and a molecular weight of 311.28 g/mol. Its IUPAC name is 2-[(3R,4R)-4-benzyl-1-(2,2-difluoroethyl)-5-oxopyrrolidin-3-yl]-2-oxoacetic acid.

Molecular Properties

Compound Name2-[(3R,4R)-4-benzyl-1-(2,2-difluoroethyl)-5-oxopyrrolidin-3-yl]-2-oxoacetic acid
PubChem CID138523476
Molecular FormulaC15H15F2NO4
Molecular Weight311.28 g/mol
Exact Mass311.10
IUPAC Name2-[(3R,4R)-4-benzyl-1-(2,2-difluoroethyl)-5-oxopyrrolidin-3-yl]-2-oxoacetic acid
SMILESO=C(O)C(=O)[C@H]1CN(CC(F)F)C(=O)[C@@H]1Cc1ccccc1
InChIInChI=1S/C15H15F2NO4/c16-12(17)8-18-7-11(13(19)15(21)22)10(14(18)20)6-9-4-2-1-3-5-9/h1-5,10-12H,6-8H2,(H,21,22)/t10-,11+/m1/s1
InChIKeyJJTJQKKEIALPPZ-MNOVXSKESA-N
XLogP1.22
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.28
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[(3R,4R)-4-benzyl-1-(2,2-difluoroethyl)-5-oxopyrrolidin-3-yl]-2-oxoacetic 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 2-[(3R,4R)-4-benzyl-1-(2,2-difluoroethyl)-5-oxopyrrolidin-3-yl]-2-oxoacetic acid?
The IUPAC name of 2-[(3R,4R)-4-benzyl-1-(2,2-difluoroethyl)-5-oxopyrrolidin-3-yl]-2-oxoacetic acid (CID 138523476) is 2-[(3R,4R)-4-benzyl-1-(2,2-difluoroethyl)-5-oxopyrrolidin-3-yl]-2-oxoacetic acid.
What is the SMILES notation for 2-[(3R,4R)-4-benzyl-1-(2,2-difluoroethyl)-5-oxopyrrolidin-3-yl]-2-oxoacetic acid?
The canonical SMILES for 2-[(3R,4R)-4-benzyl-1-(2,2-difluoroethyl)-5-oxopyrrolidin-3-yl]-2-oxoacetic acid is O=C(O)C(=O)[C@H]1CN(CC(F)F)C(=O)[C@@H]1Cc1ccccc1.
What is the InChIKey of 2-[(3R,4R)-4-benzyl-1-(2,2-difluoroethyl)-5-oxopyrrolidin-3-yl]-2-oxoacetic acid?
The InChIKey is JJTJQKKEIALPPZ-MNOVXSKESA-N. The full InChI is InChI=1S/C15H15F2NO4/c16-12(17)8-18-7-11(13(19)15(21)22)10(14(18)20)6-9-4-2-1-3-5-9/h1-5,10-12H,6-8H2,(H,21,22)/t10-,11+/m1/s1.
What are the key properties of 2-[(3R,4R)-4-benzyl-1-(2,2-difluoroethyl)-5-oxopyrrolidin-3-yl]-2-oxoacetic acid?
2-[(3R,4R)-4-benzyl-1-(2,2-difluoroethyl)-5-oxopyrrolidin-3-yl]-2-oxoacetic acid has a molecular weight of 311.28 g/mol, XLogP of 1.22, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,4R)-4-benzyl-1-(2,2-difluoroethyl)-5-oxopyrrolidin-3-yl]-2-oxoacetic acid is sourced from PubChem (CID 138523476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).