3-fluoro-1-(4-fluoro-3-methylbenzoyl)pyrrolidine-3-carboxylic acid

C13H13F2NO3 — CID 119257992

IUPAC3-fluoro-1-(4-fluoro-3-methylbenzoyl)pyrrolidine-3-carboxylic acid
SMILESCc1cc(C(=O)N2CCC(F)(C(=O)O)C2)ccc1F
InChIInChI=1S/C13H13F2NO3/c1-8-6-9(2-3-10(8)14)11(17)16-5-4-13(15,7-16)12(18)19/h2-3,6H,4-5,7H2,1H3,(H,18,19)
InChIKeyUWZNGMLBIHOQQO-UHFFFAOYSA-N
MW269.25 g/mol
LogP1.77
Rot. Bonds2

About 3-fluoro-1-(4-fluoro-3-methylbenzoyl)pyrrolidine-3-carboxylic acid

3-fluoro-1-(4-fluoro-3-methylbenzoyl)pyrrolidine-3-carboxylic acid (PubChem CID 119257992) has the molecular formula C13H13F2NO3 and a molecular weight of 269.25 g/mol. Its IUPAC name is 3-fluoro-1-(4-fluoro-3-methylbenzoyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name3-fluoro-1-(4-fluoro-3-methylbenzoyl)pyrrolidine-3-carboxylic acid
PubChem CID119257992
Molecular FormulaC13H13F2NO3
Molecular Weight269.25 g/mol
Exact Mass269.09
IUPAC Name3-fluoro-1-(4-fluoro-3-methylbenzoyl)pyrrolidine-3-carboxylic acid
SMILESCc1cc(C(=O)N2CCC(F)(C(=O)O)C2)ccc1F
InChIInChI=1S/C13H13F2NO3/c1-8-6-9(2-3-10(8)14)11(17)16-5-4-13(15,7-16)12(18)19/h2-3,6H,4-5,7H2,1H3,(H,18,19)
InChIKeyUWZNGMLBIHOQQO-UHFFFAOYSA-N
XLogP1.77
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.25
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3,4-dimethylbenzoyl)-3-fluoropyrrolidine-3-carboxylic acid
CID 119259545
1-(4-fluoro-3-methylbenzoyl)-4-methylpiperidine-4-carboxylic acid
CID 63209441
3-fluoro-1-(3-methyl-4-pyrazol-1-ylbenzoyl)pyrrolidine-3-carboxylic acid
CID 122108072
3-fluoro-1-[3-[(2-fluorobenzoyl)amino]-4-methylbenzoyl]pyrrolidine-3-carboxylic acid
CID 119259430
(4,4-diethylpiperidin-1-yl)-(4-fluoro-3-methylphenyl)methanone
CID 63213419
1-(3,4-dimethyl-5-sulfamoylbenzoyl)-3-fluoropyrrolidine-3-carboxylic acid
CID 119259421
(4-fluoro-3-methylphenyl)-[4-methyl-4-(methylamino)piperidin-1-yl]methanone
CID 115304379
1-(3-chloro-4-fluorobenzoyl)-4-fluoropiperidine-4-carboxylic acid;ethyl 1-(3-chloro-4-fluorobenzoyl)-4-fluoropiperidine-4-carboxylate
CID 157330313
1-(2-chloro-4,5-dimethylbenzoyl)-3-fluoropyrrolidine-3-carboxylic acid
CID 120529626
1-(3-bromo-5-fluorobenzoyl)-3-fluoropyrrolidine-3-carboxylic acid
CID 119258893
1-(3,4-dimethylbenzoyl)-3-methylpyrrolidine-3-carboxylic acid
CID 55166899
2-[4-(4-fluoro-3-methylbenzoyl)piperazin-1-yl]acetic acid
CID 63209941

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-1-(4-fluoro-3-methylbenzoyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 3-fluoro-1-(4-fluoro-3-methylbenzoyl)pyrrolidine-3-carboxylic acid (CID 119257992) is 3-fluoro-1-(4-fluoro-3-methylbenzoyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 3-fluoro-1-(4-fluoro-3-methylbenzoyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 3-fluoro-1-(4-fluoro-3-methylbenzoyl)pyrrolidine-3-carboxylic acid is Cc1cc(C(=O)N2CCC(F)(C(=O)O)C2)ccc1F.
What is the InChIKey of 3-fluoro-1-(4-fluoro-3-methylbenzoyl)pyrrolidine-3-carboxylic acid?
The InChIKey is UWZNGMLBIHOQQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F2NO3/c1-8-6-9(2-3-10(8)14)11(17)16-5-4-13(15,7-16)12(18)19/h2-3,6H,4-5,7H2,1H3,(H,18,19).
What are the key properties of 3-fluoro-1-(4-fluoro-3-methylbenzoyl)pyrrolidine-3-carboxylic acid?
3-fluoro-1-(4-fluoro-3-methylbenzoyl)pyrrolidine-3-carboxylic acid has a molecular weight of 269.25 g/mol, XLogP of 1.77, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-1-(4-fluoro-3-methylbenzoyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 119257992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).