5-[2-(dimethylamino)-4,5-difluorophenyl]pyrrolidine-3-carboxylic acid

C13H16F2N2O2 — CID 117117053

IUPAC5-[2-(dimethylamino)-4,5-difluorophenyl]pyrrolidine-3-carboxylic acid
SMILESCN(C)c1cc(F)c(F)cc1C1CC(C(=O)O)CN1
InChIInChI=1S/C13H16F2N2O2/c1-17(2)12-5-10(15)9(14)4-8(12)11-3-7(6-16-11)13(18)19/h4-5,7,11,16H,3,6H2,1-2H3,(H,18,19)
InChIKeyQPIXTTCNVLILLA-UHFFFAOYSA-N
MW270.28 g/mol
LogP1.77
Rot. Bonds3

About 5-[2-(dimethylamino)-4,5-difluorophenyl]pyrrolidine-3-carboxylic acid

5-[2-(dimethylamino)-4,5-difluorophenyl]pyrrolidine-3-carboxylic acid (PubChem CID 117117053) has the molecular formula C13H16F2N2O2 and a molecular weight of 270.28 g/mol. Its IUPAC name is 5-[2-(dimethylamino)-4,5-difluorophenyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name5-[2-(dimethylamino)-4,5-difluorophenyl]pyrrolidine-3-carboxylic acid
PubChem CID117117053
Molecular FormulaC13H16F2N2O2
Molecular Weight270.28 g/mol
Exact Mass270.12
IUPAC Name5-[2-(dimethylamino)-4,5-difluorophenyl]pyrrolidine-3-carboxylic acid
SMILESCN(C)c1cc(F)c(F)cc1C1CC(C(=O)O)CN1
InChIInChI=1S/C13H16F2N2O2/c1-17(2)12-5-10(15)9(14)4-8(12)11-3-7(6-16-11)13(18)19/h4-5,7,11,16H,3,6H2,1-2H3,(H,18,19)
InChIKeyQPIXTTCNVLILLA-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

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Related Compounds

5-[4-(dimethylamino)-2,5-dimethoxyphenyl]pyrrolidine-3-carboxylic acid
CID 117474882
5-(5-fluoro-3,4-dimethoxy-2-methylphenyl)pyrrolidine-3-carboxylic acid
CID 117455307
5-(5-fluoro-3-hydroxy-4-methoxy-2-methylphenyl)pyrrolidine-3-carboxylic acid
CID 117426174
5-(5-chloro-2,3-difluoro-4-hydroxyphenyl)pyrrolidine-3-carboxylic acid
CID 117445079
5-(2-fluoro-4-methylsulfonylphenyl)pyrrolidine-3-carboxylic acid
CID 117463496
5-(4-fluoro-5-hydroxy-2-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 117390670
5-(2-chloro-3-fluorophenyl)pyrrolidine-3-carboxylic acid
CID 117361084
5-(3-chloro-5-fluoro-2-methylphenyl)pyrrolidine-3-carboxylic acid
CID 117397530
5-(2-hydroxy-4,5-dimethylphenyl)pyrrolidine-3-carboxylic acid
CID 117342440
5-(2-ethyl-5-fluoro-3-methoxy-4-methylphenyl)pyrrolidine-3-carboxylic acid
CID 117451423
5-(3-bromo-2,5-difluorophenyl)pyrrolidine-3-carboxylic acid
CID 117491074
5-(4,5-dimethyl-2-methylsulfanylphenyl)pyrrolidine-3-carboxylic acid
CID 117417962

Frequently Asked Questions

What is the IUPAC name of 5-[2-(dimethylamino)-4,5-difluorophenyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 5-[2-(dimethylamino)-4,5-difluorophenyl]pyrrolidine-3-carboxylic acid (CID 117117053) is 5-[2-(dimethylamino)-4,5-difluorophenyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 5-[2-(dimethylamino)-4,5-difluorophenyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 5-[2-(dimethylamino)-4,5-difluorophenyl]pyrrolidine-3-carboxylic acid is CN(C)c1cc(F)c(F)cc1C1CC(C(=O)O)CN1.
What is the InChIKey of 5-[2-(dimethylamino)-4,5-difluorophenyl]pyrrolidine-3-carboxylic acid?
The InChIKey is QPIXTTCNVLILLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F2N2O2/c1-17(2)12-5-10(15)9(14)4-8(12)11-3-7(6-16-11)13(18)19/h4-5,7,11,16H,3,6H2,1-2H3,(H,18,19).
What are the key properties of 5-[2-(dimethylamino)-4,5-difluorophenyl]pyrrolidine-3-carboxylic acid?
5-[2-(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-[2-(dimethylamino)-4,5-difluorophenyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 117117053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).