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

C12H13F2NO2 — CID 134162457

IUPAC4-(3,4-difluorophenyl)-1-methylpyrrolidine-3-carboxylic acid
SMILESCN1CC(C(=O)O)C(c2ccc(F)c(F)c2)C1
InChIInChI=1S/C12H13F2NO2/c1-15-5-8(9(6-15)12(16)17)7-2-3-10(13)11(14)4-7/h2-4,8-9H,5-6H2,1H3,(H,16,17)
InChIKeyLQCSYFRCPHLCCU-UHFFFAOYSA-N
MW241.24 g/mol
LogP1.69
Rot. Bonds2

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

4-(3,4-difluorophenyl)-1-methylpyrrolidine-3-carboxylic acid (PubChem CID 134162457) has the molecular formula C12H13F2NO2 and a molecular weight of 241.24 g/mol. Its IUPAC name is 4-(3,4-difluorophenyl)-1-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name4-(3,4-difluorophenyl)-1-methylpyrrolidine-3-carboxylic acid
PubChem CID134162457
Molecular FormulaC12H13F2NO2
Molecular Weight241.24 g/mol
Exact Mass241.09
IUPAC Name4-(3,4-difluorophenyl)-1-methylpyrrolidine-3-carboxylic acid
SMILESCN1CC(C(=O)O)C(c2ccc(F)c(F)c2)C1
InChIInChI=1S/C12H13F2NO2/c1-15-5-8(9(6-15)12(16)17)7-2-3-10(13)11(14)4-7/h2-4,8-9H,5-6H2,1H3,(H,16,17)
InChIKeyLQCSYFRCPHLCCU-UHFFFAOYSA-N
XLogP1.69
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.24
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3S,4R)-1-methyl-4-(4-methylphenyl)pyrrolidine-3-carboxylic acid
CID 124669579
(3R,4R)-4-(3-chlorophenyl)-1-methylpyrrolidine-3-carboxylic acid
CID 99962566
(3S,4R)-4-(3,4-dimethoxyphenyl)-1-methylpyrrolidine-3-carboxylic acid
CID 124858013
(3S,4R)-4-(4-aminophenyl)-1-methylpyrrolidine-3-carboxylic acid
CID 99986899
1-methyl-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid
CID 134162476
(3R,4S)-4-(2-fluorophenyl)-1-methylpyrrolidine-3-carboxylic acid
CID 124675442
2,4-bis(3,4-difluorophenyl)-1-methylpyrrolidine-3-carboxylic acid
CID 22322837
(3R,4S)-4-(3-methoxyphenyl)-1-methylpyrrolidine-3-carboxylic acid
CID 99962565
(3R,4R)-4-(3-methoxyphenyl)-1-methylpyrrolidine-3-carboxylic acid
CID 99962564
(3S,4S)-4-(2,4-dichlorophenyl)-1-methylpyrrolidine-3-carboxylic acid
CID 124675449
(3R,4S,6S)-4-(3,4-difluorophenyl)-6-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid
CID 66724234
ethyl 4-(4-bromo-3-fluorophenyl)-1-methylpyrrolidine-3-carboxylate
CID 59454260

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-difluorophenyl)-1-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of 4-(3,4-difluorophenyl)-1-methylpyrrolidine-3-carboxylic acid (CID 134162457) is 4-(3,4-difluorophenyl)-1-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 4-(3,4-difluorophenyl)-1-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 4-(3,4-difluorophenyl)-1-methylpyrrolidine-3-carboxylic acid is CN1CC(C(=O)O)C(c2ccc(F)c(F)c2)C1.
What is the InChIKey of 4-(3,4-difluorophenyl)-1-methylpyrrolidine-3-carboxylic acid?
The InChIKey is LQCSYFRCPHLCCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F2NO2/c1-15-5-8(9(6-15)12(16)17)7-2-3-10(13)11(14)4-7/h2-4,8-9H,5-6H2,1H3,(H,16,17).
What are the key properties of 4-(3,4-difluorophenyl)-1-methylpyrrolidine-3-carboxylic acid?
4-(3,4-difluorophenyl)-1-methylpyrrolidine-3-carboxylic acid has a molecular weight of 241.24 g/mol, XLogP of 1.69, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-difluorophenyl)-1-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 134162457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).