5-[3-(dimethylamino)-4,5-difluorophenyl]pyrrolidine-3-carboxylic acid

C13H16F2N2O2 — CID 117117041

IUPAC5-[3-(dimethylamino)-4,5-difluorophenyl]pyrrolidine-3-carboxylic acid
SMILESCN(C)c1cc(C2CC(C(=O)O)CN2)cc(F)c1F
InChIInChI=1S/C13H16F2N2O2/c1-17(2)11-5-7(3-9(14)12(11)15)10-4-8(6-16-10)13(18)19/h3,5,8,10,16H,4,6H2,1-2H3,(H,18,19)
InChIKeyAGBNDNQXJQIMHL-UHFFFAOYSA-N
MW270.28 g/mol
LogP1.77
Rot. Bonds3

About 5-[3-(dimethylamino)-4,5-difluorophenyl]pyrrolidine-3-carboxylic acid

5-[3-(dimethylamino)-4,5-difluorophenyl]pyrrolidine-3-carboxylic acid (PubChem CID 117117041) has the molecular formula C13H16F2N2O2 and a molecular weight of 270.28 g/mol. Its IUPAC name is 5-[3-(dimethylamino)-4,5-difluorophenyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name5-[3-(dimethylamino)-4,5-difluorophenyl]pyrrolidine-3-carboxylic acid
PubChem CID117117041
Molecular FormulaC13H16F2N2O2
Molecular Weight270.28 g/mol
Exact Mass270.12
IUPAC Name5-[3-(dimethylamino)-4,5-difluorophenyl]pyrrolidine-3-carboxylic acid
SMILESCN(C)c1cc(C2CC(C(=O)O)CN2)cc(F)c1F
InChIInChI=1S/C13H16F2N2O2/c1-17(2)11-5-7(3-9(14)12(11)15)10-4-8(6-16-10)13(18)19/h3,5,8,10,16H,4,6H2,1-2H3,(H,18,19)
InChIKeyAGBNDNQXJQIMHL-UHFFFAOYSA-N
XLogP1.77
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.28
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 5-[3-(dimethylamino)-4,5-difluorophenyl]pyrrolidine-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 5-[3-(dimethylamino)-4,5-difluorophenyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 5-[3-(dimethylamino)-4,5-difluorophenyl]pyrrolidine-3-carboxylic acid (CID 117117041) is 5-[3-(dimethylamino)-4,5-difluorophenyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 5-[3-(dimethylamino)-4,5-difluorophenyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 5-[3-(dimethylamino)-4,5-difluorophenyl]pyrrolidine-3-carboxylic acid is CN(C)c1cc(C2CC(C(=O)O)CN2)cc(F)c1F.
What is the InChIKey of 5-[3-(dimethylamino)-4,5-difluorophenyl]pyrrolidine-3-carboxylic acid?
The InChIKey is AGBNDNQXJQIMHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F2N2O2/c1-17(2)11-5-7(3-9(14)12(11)15)10-4-8(6-16-10)13(18)19/h3,5,8,10,16H,4,6H2,1-2H3,(H,18,19).
What are the key properties of 5-[3-(dimethylamino)-4,5-difluorophenyl]pyrrolidine-3-carboxylic acid?
5-[3-(dimethylamino)-4,5-difluorophenyl]pyrrolidine-3-carboxylic acid has a molecular weight of 270.28 g/mol, XLogP of 1.77, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(dimethylamino)-4,5-difluorophenyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 117117041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).