1-[1-(2,4-difluorophenyl)ethyl]pyrrolidine-2-carboxylic acid

C13H15F2NO2 — CID 3931904

IUPAC1-[1-(2,4-difluorophenyl)ethyl]pyrrolidine-2-carboxylic acid
SMILESCC(c1ccc(F)cc1F)N1CCCC1C(=O)O
InChIInChI=1S/C13H15F2NO2/c1-8(10-5-4-9(14)7-11(10)15)16-6-2-3-12(16)13(17)18/h4-5,7-8,12H,2-3,6H2,1H3,(H,17,18)
InChIKeyQLYRCWVTNRHXMZ-UHFFFAOYSA-N
MW255.26 g/mol
LogP2.57
Rot. Bonds3

About 1-[1-(2,4-difluorophenyl)ethyl]pyrrolidine-2-carboxylic acid

1-[1-(2,4-difluorophenyl)ethyl]pyrrolidine-2-carboxylic acid (PubChem CID 3931904) has the molecular formula C13H15F2NO2 and a molecular weight of 255.26 g/mol. Its IUPAC name is 1-[1-(2,4-difluorophenyl)ethyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[1-(2,4-difluorophenyl)ethyl]pyrrolidine-2-carboxylic acid
PubChem CID3931904
Molecular FormulaC13H15F2NO2
Molecular Weight255.26 g/mol
Exact Mass255.11
IUPAC Name1-[1-(2,4-difluorophenyl)ethyl]pyrrolidine-2-carboxylic acid
SMILESCC(c1ccc(F)cc1F)N1CCCC1C(=O)O
InChIInChI=1S/C13H15F2NO2/c1-8(10-5-4-9(14)7-11(10)15)16-6-2-3-12(16)13(17)18/h4-5,7-8,12H,2-3,6H2,1H3,(H,17,18)
InChIKeyQLYRCWVTNRHXMZ-UHFFFAOYSA-N
XLogP2.57
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.26
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-1-[1-(2,5-difluorophenyl)ethyl]pyrrolidine-2-carboxylic acid
CID 110838450
1-[1-(2-chloro-4-fluorophenyl)ethyl]pyrrolidine-2-carboxylic acid
CID 65056523
1-[(4-chlorophenyl)-(2,4-difluorophenyl)methyl]pyrrolidine-2-carboxylic acid
CID 3960325
1-[(2,4-difluorophenyl)-[2-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylic acid
CID 5018574
1-[(2,4-difluorophenyl)-(2-ethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 4603741
1-[(2,4-difluorophenyl)-(3,4,5-trimethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 3944924
1-[(2,4-difluorophenyl)-(3,4-dimethoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 4260920
1-[(2,4-difluorophenyl)-(5-fluoro-2-methoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 5125904
1-[1-(2,5-dimethylphenyl)ethyl]pyrrolidine-2-carboxylic acid
CID 4203254
1-[1-(3-bromo-4-fluorophenyl)ethyl]pyrrolidine-2-carboxylic acid
CID 65056516
2-[1-(2,4-difluorophenyl)ethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
CID 102895982
1-[(2,4-difluorophenyl)-(2-ethoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 4023858

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2,4-difluorophenyl)ethyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[1-(2,4-difluorophenyl)ethyl]pyrrolidine-2-carboxylic acid (CID 3931904) is 1-[1-(2,4-difluorophenyl)ethyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[1-(2,4-difluorophenyl)ethyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[1-(2,4-difluorophenyl)ethyl]pyrrolidine-2-carboxylic acid is CC(c1ccc(F)cc1F)N1CCCC1C(=O)O.
What is the InChIKey of 1-[1-(2,4-difluorophenyl)ethyl]pyrrolidine-2-carboxylic acid?
The InChIKey is QLYRCWVTNRHXMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F2NO2/c1-8(10-5-4-9(14)7-11(10)15)16-6-2-3-12(16)13(17)18/h4-5,7-8,12H,2-3,6H2,1H3,(H,17,18).
What are the key properties of 1-[1-(2,4-difluorophenyl)ethyl]pyrrolidine-2-carboxylic acid?
1-[1-(2,4-difluorophenyl)ethyl]pyrrolidine-2-carboxylic acid has a molecular weight of 255.26 g/mol, XLogP of 2.57, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2,4-difluorophenyl)ethyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 3931904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).