1-(2,4-difluorobenzoyl)pyrrolidine-2-carboxylic acid

C12H11F2NO3 — CID 13016788

IUPAC1-(2,4-difluorobenzoyl)pyrrolidine-2-carboxylic acid
SMILESO=C(O)C1CCCN1C(=O)c1ccc(F)cc1F
InChIInChI=1S/C12H11F2NO3/c13-7-3-4-8(9(14)6-7)11(16)15-5-1-2-10(15)12(17)18/h3-4,6,10H,1-2,5H2,(H,17,18)
InChIKeyYASDMIYWYYBPAU-UHFFFAOYSA-N
MW255.22 g/mol
LogP1.65
Rot. Bonds2

About 1-(2,4-difluorobenzoyl)pyrrolidine-2-carboxylic acid

1-(2,4-difluorobenzoyl)pyrrolidine-2-carboxylic acid (PubChem CID 13016788) has the molecular formula C12H11F2NO3 and a molecular weight of 255.22 g/mol. Its IUPAC name is 1-(2,4-difluorobenzoyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-(2,4-difluorobenzoyl)pyrrolidine-2-carboxylic acid
PubChem CID13016788
Molecular FormulaC12H11F2NO3
Molecular Weight255.22 g/mol
Exact Mass255.07
IUPAC Name1-(2,4-difluorobenzoyl)pyrrolidine-2-carboxylic acid
SMILESO=C(O)C1CCCN1C(=O)c1ccc(F)cc1F
InChIInChI=1S/C12H11F2NO3/c13-7-3-4-8(9(14)6-7)11(16)15-5-1-2-10(15)12(17)18/h3-4,6,10H,1-2,5H2,(H,17,18)
InChIKeyYASDMIYWYYBPAU-UHFFFAOYSA-N
XLogP1.65
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.22
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(4-fluoro-2-hydroxybenzoyl)azepane-2-carboxylic acid
CID 107013626
(2R)-1-(4-amino-2-fluorobenzoyl)piperidine-2-carboxylic acid
CID 103871055
(2R)-1-(2-fluoro-4-nitrobenzoyl)pyrrolidine-2-carboxylic acid
CID 78922399
1-(2-bromo-5-fluorobenzoyl)azepane-2-carboxylic acid
CID 64559146
(2,4-difluorophenyl)-[(2R)-2-methylpiperidin-1-yl]methanone
CID 2347956
(2,4-difluorophenyl)-[2-(2-hydroxycyclopentyl)pyrrolidin-1-yl]methanone
CID 79539007
(2S)-1-(2,4-difluoro-5-nitrobenzoyl)pyrrolidine-2-carboxylic acid
CID 61137837
1-(3,4-difluorobenzoyl)pyrrolidine-2-carboxylic acid
CID 13016794
(2R)-N-benzyl-1-[(2R)-1-(2,4-difluorobenzoyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide
CID 51049721
(2R)-1-[2-(2,5-difluorophenyl)acetyl]pyrrolidine-2-carboxylic acid
CID 96667389
[2-(chloromethyl)piperidin-1-yl]-(2,4-difluorophenyl)methanone
CID 55186080
1-(2,4-difluorobenzoyl)-2-methylpiperidine-4-carboxylic acid
CID 106741867

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-difluorobenzoyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-(2,4-difluorobenzoyl)pyrrolidine-2-carboxylic acid (CID 13016788) is 1-(2,4-difluorobenzoyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-(2,4-difluorobenzoyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-(2,4-difluorobenzoyl)pyrrolidine-2-carboxylic acid is O=C(O)C1CCCN1C(=O)c1ccc(F)cc1F.
What is the InChIKey of 1-(2,4-difluorobenzoyl)pyrrolidine-2-carboxylic acid?
The InChIKey is YASDMIYWYYBPAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F2NO3/c13-7-3-4-8(9(14)6-7)11(16)15-5-1-2-10(15)12(17)18/h3-4,6,10H,1-2,5H2,(H,17,18).
What are the key properties of 1-(2,4-difluorobenzoyl)pyrrolidine-2-carboxylic acid?
1-(2,4-difluorobenzoyl)pyrrolidine-2-carboxylic acid has a molecular weight of 255.22 g/mol, XLogP of 1.65, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-difluorobenzoyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 13016788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).