(3R,4S)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidine-3-carboxylic acid

C12H11F2NO4 — CID 118132861

IUPAC(3R,4S)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidine-3-carboxylic acid
SMILESCOc1cc(F)c([C@H]2CNC(=O)[C@@H]2C(=O)O)c(F)c1
InChIInChI=1S/C12H11F2NO4/c1-19-5-2-7(13)9(8(14)3-5)6-4-15-11(16)10(6)12(17)18/h2-3,6,10H,4H2,1H3,(H,15,16)(H,17,18)/t6-,10-/m1/s1
InChIKeyDDSRGLHTELVARE-LHLIQPBNSA-N
MW271.22 g/mol
LogP0.89
Rot. Bonds3

About (3R,4S)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidine-3-carboxylic acid

(3R,4S)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidine-3-carboxylic acid (PubChem CID 118132861) has the molecular formula C12H11F2NO4 and a molecular weight of 271.22 g/mol. Its IUPAC name is (3R,4S)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,4S)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidine-3-carboxylic acid
PubChem CID118132861
Molecular FormulaC12H11F2NO4
Molecular Weight271.22 g/mol
Exact Mass271.07
IUPAC Name(3R,4S)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidine-3-carboxylic acid
SMILESCOc1cc(F)c([C@H]2CNC(=O)[C@@H]2C(=O)O)c(F)c1
InChIInChI=1S/C12H11F2NO4/c1-19-5-2-7(13)9(8(14)3-5)6-4-15-11(16)10(6)12(17)18/h2-3,6,10H,4H2,1H3,(H,15,16)(H,17,18)/t6-,10-/m1/s1
InChIKeyDDSRGLHTELVARE-LHLIQPBNSA-N
XLogP0.89
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.22
LogP ≤ 50.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3R,4S)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidine-3-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 (3R,4S)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidine-3-carboxylic acid?
The IUPAC name of (3R,4S)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidine-3-carboxylic acid (CID 118132861) is (3R,4S)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3R,4S)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidine-3-carboxylic acid?
The canonical SMILES for (3R,4S)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidine-3-carboxylic acid is COc1cc(F)c([C@H]2CNC(=O)[C@@H]2C(=O)O)c(F)c1.
What is the InChIKey of (3R,4S)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidine-3-carboxylic acid?
The InChIKey is DDSRGLHTELVARE-LHLIQPBNSA-N. The full InChI is InChI=1S/C12H11F2NO4/c1-19-5-2-7(13)9(8(14)3-5)6-4-15-11(16)10(6)12(17)18/h2-3,6,10H,4H2,1H3,(H,15,16)(H,17,18)/t6-,10-/m1/s1.
What are the key properties of (3R,4S)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidine-3-carboxylic acid?
(3R,4S)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidine-3-carboxylic acid has a molecular weight of 271.22 g/mol, XLogP of 0.89, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidine-3-carboxylic acid is sourced from PubChem (CID 118132861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).