5-[2-(difluoromethyl)-5-methylphenyl]pyrrolidine-3-carboxylic acid

C13H15F2NO2 — CID 117390730

IUPAC5-[2-(difluoromethyl)-5-methylphenyl]pyrrolidine-3-carboxylic acid
SMILESCc1ccc(C(F)F)c(C2CC(C(=O)O)CN2)c1
InChIInChI=1S/C13H15F2NO2/c1-7-2-3-9(12(14)15)10(4-7)11-5-8(6-16-11)13(17)18/h2-4,8,11-12,16H,5-6H2,1H3,(H,17,18)
InChIKeyBGRMUBPIPSMOLD-UHFFFAOYSA-N
MW255.26 g/mol
LogP2.67
Rot. Bonds3

About 5-[2-(difluoromethyl)-5-methylphenyl]pyrrolidine-3-carboxylic acid

5-[2-(difluoromethyl)-5-methylphenyl]pyrrolidine-3-carboxylic acid (PubChem CID 117390730) has the molecular formula C13H15F2NO2 and a molecular weight of 255.26 g/mol. Its IUPAC name is 5-[2-(difluoromethyl)-5-methylphenyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name5-[2-(difluoromethyl)-5-methylphenyl]pyrrolidine-3-carboxylic acid
PubChem CID117390730
Molecular FormulaC13H15F2NO2
Molecular Weight255.26 g/mol
Exact Mass255.11
IUPAC Name5-[2-(difluoromethyl)-5-methylphenyl]pyrrolidine-3-carboxylic acid
SMILESCc1ccc(C(F)F)c(C2CC(C(=O)O)CN2)c1
InChIInChI=1S/C13H15F2NO2/c1-7-2-3-9(12(14)15)10(4-7)11-5-8(6-16-11)13(17)18/h2-4,8,11-12,16H,5-6H2,1H3,(H,17,18)
InChIKeyBGRMUBPIPSMOLD-UHFFFAOYSA-N
XLogP2.67
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.26
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 5-[2-(difluoromethyl)-5-methylphenyl]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

Related Compounds

5-(2-cyclobutyloxy-5-methylphenyl)pyrrolidine-3-carboxylic acid
CID 117440422
5-[6-(difluoromethyl)-1,3-benzodioxol-5-yl]pyrrolidine-3-carboxylic acid
CID 117459225
5-[4-(difluoromethyl)-2-hydroxyphenyl]pyrrolidine-3-carboxylic acid
CID 117395835
5-[4-(difluoromethyl)phenyl]pyrrolidine-3-carboxylic acid
CID 117354565
5-[3-chloro-2-(difluoromethyl)phenyl]pyrrolidine-3-carboxylic acid
CID 117441288
5-(2-hydroxy-4-methyl-5-propan-2-ylphenyl)pyrrolidine-3-carboxylic acid
CID 117412790
5-(2-hydroxy-4,5-dimethylphenyl)pyrrolidine-3-carboxylic acid
CID 117342440
5-(5-bromo-2-methylphenyl)pyrrolidine-3-carboxylic acid
CID 117457023
5-(4,5-dimethyl-2-methylsulfanylphenyl)pyrrolidine-3-carboxylic acid
CID 117417962
5-(2,5-dihydroxy-4-methylphenyl)pyrrolidine-3-carboxylic acid
CID 117346419
5-(3-chloro-5-fluoro-2-methylphenyl)pyrrolidine-3-carboxylic acid
CID 117397530
5-(4-fluoro-2-methyl-1H-indol-5-yl)pyrrolidine-3-carboxylic acid
CID 117410023

Frequently Asked Questions

What is the IUPAC name of 5-[2-(difluoromethyl)-5-methylphenyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 5-[2-(difluoromethyl)-5-methylphenyl]pyrrolidine-3-carboxylic acid (CID 117390730) is 5-[2-(difluoromethyl)-5-methylphenyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 5-[2-(difluoromethyl)-5-methylphenyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 5-[2-(difluoromethyl)-5-methylphenyl]pyrrolidine-3-carboxylic acid is Cc1ccc(C(F)F)c(C2CC(C(=O)O)CN2)c1.
What is the InChIKey of 5-[2-(difluoromethyl)-5-methylphenyl]pyrrolidine-3-carboxylic acid?
The InChIKey is BGRMUBPIPSMOLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F2NO2/c1-7-2-3-9(12(14)15)10(4-7)11-5-8(6-16-11)13(17)18/h2-4,8,11-12,16H,5-6H2,1H3,(H,17,18).
What are the key properties of 5-[2-(difluoromethyl)-5-methylphenyl]pyrrolidine-3-carboxylic acid?
5-[2-(difluoromethyl)-5-methylphenyl]pyrrolidine-3-carboxylic acid has a molecular weight of 255.26 g/mol, XLogP of 2.67, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(difluoromethyl)-5-methylphenyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 117390730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).