2,4-bis(3,4-difluorophenyl)-1-methylpyrrolidine-3-carboxylic acid

C18H15F4NO2 — CID 22322837

IUPAC2,4-bis(3,4-difluorophenyl)-1-methylpyrrolidine-3-carboxylic acid
SMILESCN1CC(c2ccc(F)c(F)c2)C(C(=O)O)C1c1ccc(F)c(F)c1
InChIInChI=1S/C18H15F4NO2/c1-23-8-11(9-2-4-12(19)14(21)6-9)16(18(24)25)17(23)10-3-5-13(20)15(22)7-10/h2-7,11,16-17H,8H2,1H3,(H,24,25)
InChIKeyMUORNBNETTZHEK-UHFFFAOYSA-N
MW353.32 g/mol
LogP3.71
Rot. Bonds3

About 2,4-bis(3,4-difluorophenyl)-1-methylpyrrolidine-3-carboxylic acid

2,4-bis(3,4-difluorophenyl)-1-methylpyrrolidine-3-carboxylic acid (PubChem CID 22322837) has the molecular formula C18H15F4NO2 and a molecular weight of 353.32 g/mol. Its IUPAC name is 2,4-bis(3,4-difluorophenyl)-1-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name2,4-bis(3,4-difluorophenyl)-1-methylpyrrolidine-3-carboxylic acid
PubChem CID22322837
Molecular FormulaC18H15F4NO2
Molecular Weight353.32 g/mol
Exact Mass353.10
IUPAC Name2,4-bis(3,4-difluorophenyl)-1-methylpyrrolidine-3-carboxylic acid
SMILESCN1CC(c2ccc(F)c(F)c2)C(C(=O)O)C1c1ccc(F)c(F)c1
InChIInChI=1S/C18H15F4NO2/c1-23-8-11(9-2-4-12(19)14(21)6-9)16(18(24)25)17(23)10-3-5-13(20)15(22)7-10/h2-7,11,16-17H,8H2,1H3,(H,24,25)
InChIKeyMUORNBNETTZHEK-UHFFFAOYSA-N
XLogP3.71
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.32
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-(3,4-difluorophenyl)-2-(4-methoxyphenyl)-1-methylpyrrolidine-3-carboxylic acid
CID 18417452
4-(3,4-difluorophenyl)-1-methylpyrrolidine-3-carboxylic acid
CID 134162457
4-(4-fluorophenyl)-2-(4-methoxyphenyl)-1-methylpyrrolidine-3-carboxylic acid
CID 19079853
(2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-(dibutylamino)-2-oxoethyl]-2-(3,4-difluorophenyl)pyrrolidine-3-carboxylic acid
CID 11071347
(2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-2-(3,4-difluorophenyl)-1-[2-[pentylsulfonyl(propyl)amino]ethyl]pyrrolidine-3-carboxylic acid
CID 10650638
4-(1,3-benzodioxol-5-yl)-2-(3,4-difluorophenyl)-1-[2-[pentylsulfonyl(propyl)amino]ethyl]pyrrolidine-3-carboxylic acid
CID 22322706
(2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-ethyl-2-(3-fluoro-4-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 69272854
[(3S,4R)-1-tert-butyl-4-(3,4-difluorophenyl)pyrrolidin-3-yl]carbamic acid
CID 130275991
1-[[2-(3,4-difluorophenyl)-1-methylpyrrolidin-3-yl]carbamoyl]-5-methylpiperidine-3-carboxylic acid
CID 122123325
(3R,4S,6S)-4-(3,4-difluorophenyl)-6-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid
CID 66724234
(4R,5R)-5-(3,4-difluorophenyl)-2-(2-methoxyethyl)-1,2-oxazolidine-4-carboxylic acid
CID 134567496
(2R,3R)-1-[2-(3,4-difluorophenyl)cyclopropanecarbonyl]-2-methylpiperidine-3-carboxylic acid
CID 122115873

Frequently Asked Questions

What is the IUPAC name of 2,4-bis(3,4-difluorophenyl)-1-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of 2,4-bis(3,4-difluorophenyl)-1-methylpyrrolidine-3-carboxylic acid (CID 22322837) is 2,4-bis(3,4-difluorophenyl)-1-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 2,4-bis(3,4-difluorophenyl)-1-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 2,4-bis(3,4-difluorophenyl)-1-methylpyrrolidine-3-carboxylic acid is CN1CC(c2ccc(F)c(F)c2)C(C(=O)O)C1c1ccc(F)c(F)c1.
What is the InChIKey of 2,4-bis(3,4-difluorophenyl)-1-methylpyrrolidine-3-carboxylic acid?
The InChIKey is MUORNBNETTZHEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F4NO2/c1-23-8-11(9-2-4-12(19)14(21)6-9)16(18(24)25)17(23)10-3-5-13(20)15(22)7-10/h2-7,11,16-17H,8H2,1H3,(H,24,25).
What are the key properties of 2,4-bis(3,4-difluorophenyl)-1-methylpyrrolidine-3-carboxylic acid?
2,4-bis(3,4-difluorophenyl)-1-methylpyrrolidine-3-carboxylic acid has a molecular weight of 353.32 g/mol, XLogP of 3.71, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-bis(3,4-difluorophenyl)-1-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 22322837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).