1-(2,3-difluorobenzoyl)pyrrolidine-3-carboxylic acid

C12H11F2NO3 — CID 63030779

IUPAC1-(2,3-difluorobenzoyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CCN(C(=O)c2cccc(F)c2F)C1
InChIInChI=1S/C12H11F2NO3/c13-9-3-1-2-8(10(9)14)11(16)15-5-4-7(6-15)12(17)18/h1-3,7H,4-6H2,(H,17,18)
InChIKeyYWBVICQVMLAPAT-UHFFFAOYSA-N
MW255.22 g/mol
LogP1.51
Rot. Bonds2

About 1-(2,3-difluorobenzoyl)pyrrolidine-3-carboxylic acid

1-(2,3-difluorobenzoyl)pyrrolidine-3-carboxylic acid (PubChem CID 63030779) has the molecular formula C12H11F2NO3 and a molecular weight of 255.22 g/mol. Its IUPAC name is 1-(2,3-difluorobenzoyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(2,3-difluorobenzoyl)pyrrolidine-3-carboxylic acid
PubChem CID63030779
Molecular FormulaC12H11F2NO3
Molecular Weight255.22 g/mol
Exact Mass255.07
IUPAC Name1-(2,3-difluorobenzoyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CCN(C(=O)c2cccc(F)c2F)C1
InChIInChI=1S/C12H11F2NO3/c13-9-3-1-2-8(10(9)14)11(16)15-5-4-7(6-15)12(17)18/h1-3,7H,4-6H2,(H,17,18)
InChIKeyYWBVICQVMLAPAT-UHFFFAOYSA-N
XLogP1.51
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 ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(2,3-difluorobenzoyl)piperidine-4-carboxylic acid
CID 62650616
(3S)-1-(2-fluorobenzoyl)pyrrolidine-3-carboxylic acid
CID 129368662
(3S)-1-(2-chloro-3-fluorobenzoyl)pyrrolidine-3-carboxylic acid
CID 129393963
1-(2,3-difluorobenzoyl)-5-methylpiperidine-3-carboxylic acid
CID 122118890
1-(3-chloro-2-fluorobenzoyl)piperidine-3-carboxylic acid
CID 81266012
(3S)-1-(3-fluoro-2-methylbenzoyl)piperidine-3-carboxylic acid
CID 122107144
(3S)-1-(3-bromo-2-fluorobenzoyl)piperidine-3-carboxylic acid
CID 107949380
cyclopropyl-[4-(2,3-difluorobenzoyl)piperazin-1-yl]methanone
CID 62648905
1-(2-acetylbenzoyl)pyrrolidine-3-carboxylic acid
CID 119353894
1-(2-aminobenzoyl)pyrrolidine-3-carboxylic acid
CID 22322640
(3S)-1-[5-(2,6-difluorophenyl)-1H-pyrazole-4-carbonyl]pyrrolidine-3-carboxylic acid
CID 124610704
1-[2-(trifluoromethyl)benzoyl]pyrrolidine-3-carboxylic acid
CID 63006620

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-difluorobenzoyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(2,3-difluorobenzoyl)pyrrolidine-3-carboxylic acid (CID 63030779) is 1-(2,3-difluorobenzoyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(2,3-difluorobenzoyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(2,3-difluorobenzoyl)pyrrolidine-3-carboxylic acid is O=C(O)C1CCN(C(=O)c2cccc(F)c2F)C1.
What is the InChIKey of 1-(2,3-difluorobenzoyl)pyrrolidine-3-carboxylic acid?
The InChIKey is YWBVICQVMLAPAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F2NO3/c13-9-3-1-2-8(10(9)14)11(16)15-5-4-7(6-15)12(17)18/h1-3,7H,4-6H2,(H,17,18).
What are the key properties of 1-(2,3-difluorobenzoyl)pyrrolidine-3-carboxylic acid?
1-(2,3-difluorobenzoyl)pyrrolidine-3-carboxylic acid has a molecular weight of 255.22 g/mol, XLogP of 1.51, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-difluorobenzoyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 63030779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).