1-[1-(2,5-difluorophenyl)ethyl]pyrrolidine-3-carboxylic acid

C13H15F2NO2 — CID 65066698

IUPAC1-[1-(2,5-difluorophenyl)ethyl]pyrrolidine-3-carboxylic acid
SMILESCC(c1cc(F)ccc1F)N1CCC(C(=O)O)C1
InChIInChI=1S/C13H15F2NO2/c1-8(11-6-10(14)2-3-12(11)15)16-5-4-9(7-16)13(17)18/h2-3,6,8-9H,4-5,7H2,1H3,(H,17,18)
InChIKeyAPRRKOVWTWLYHA-UHFFFAOYSA-N
MW255.26 g/mol
LogP2.43
Rot. Bonds3

About 1-[1-(2,5-difluorophenyl)ethyl]pyrrolidine-3-carboxylic acid

1-[1-(2,5-difluorophenyl)ethyl]pyrrolidine-3-carboxylic acid (PubChem CID 65066698) has the molecular formula C13H15F2NO2 and a molecular weight of 255.26 g/mol. Its IUPAC name is 1-[1-(2,5-difluorophenyl)ethyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[1-(2,5-difluorophenyl)ethyl]pyrrolidine-3-carboxylic acid
PubChem CID65066698
Molecular FormulaC13H15F2NO2
Molecular Weight255.26 g/mol
Exact Mass255.11
IUPAC Name1-[1-(2,5-difluorophenyl)ethyl]pyrrolidine-3-carboxylic acid
SMILESCC(c1cc(F)ccc1F)N1CCC(C(=O)O)C1
InChIInChI=1S/C13H15F2NO2/c1-8(11-6-10(14)2-3-12(11)15)16-5-4-9(7-16)13(17)18/h2-3,6,8-9H,4-5,7H2,1H3,(H,17,18)
InChIKeyAPRRKOVWTWLYHA-UHFFFAOYSA-N
XLogP2.43
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 ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-((4-Methylphenyl)methyl)-5-oxopyrrolidine-3-carboxylic acid
CID 2742110
5-Oxo-1-(1-phenylethyl)-3-pyrrolidinecarboxylic acid
CID 616196
1-Benzyl-5-oxo-pyrrolidine-3-carboxylic acid
CID 99024
1-[2-(4-Fluorophenyl)ethyl]-5-oxopyrrolidine-3-carboxylic acid
CID 3159590
1-(4-Nonylbenzyl)pyrrolidine-3-carboxylic acid
CID 10215259
1-(4-Fluorobenzyl)-5-oxopyrrolidine-3-carboxylic acid
CID 2780702
Methyl 1-benzylpyrrolidine-3-carboxylate
CID 4610751
1-benzylpyrrolidine-3-carboxylic Acid
CID 4617348
1-Benzyl-4-methyl-pyrrolidine-3-carboxylic acid methyl ester
CID 6558973
(3R)-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidine-3-carboxylic acid
CID 723633
(3R)-5-oxo-1-((1R)-1-phenylethyl)pyrrolidine-3-carboxylic acid
CID 723634
1-(4-Ethylbenzyl)-5-oxopyrrolidine-3-carboxylic acid
CID 2967277

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2,5-difluorophenyl)ethyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[1-(2,5-difluorophenyl)ethyl]pyrrolidine-3-carboxylic acid (CID 65066698) is 1-[1-(2,5-difluorophenyl)ethyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[1-(2,5-difluorophenyl)ethyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[1-(2,5-difluorophenyl)ethyl]pyrrolidine-3-carboxylic acid is CC(c1cc(F)ccc1F)N1CCC(C(=O)O)C1.
What is the InChIKey of 1-[1-(2,5-difluorophenyl)ethyl]pyrrolidine-3-carboxylic acid?
The InChIKey is APRRKOVWTWLYHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F2NO2/c1-8(11-6-10(14)2-3-12(11)15)16-5-4-9(7-16)13(17)18/h2-3,6,8-9H,4-5,7H2,1H3,(H,17,18).
What are the key properties of 1-[1-(2,5-difluorophenyl)ethyl]pyrrolidine-3-carboxylic acid?
1-[1-(2,5-difluorophenyl)ethyl]pyrrolidine-3-carboxylic acid has a molecular weight of 255.26 g/mol, XLogP of 2.43, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2,5-difluorophenyl)ethyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 65066698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).