1-(3,4-difluorobenzoyl)pyrrolidine-2-carboxylic acid

C12H11F2NO3 — CID 13016794

IUPAC1-(3,4-difluorobenzoyl)pyrrolidine-2-carboxylic acid
SMILESO=C(O)C1CCCN1C(=O)c1ccc(F)c(F)c1
InChIInChI=1S/C12H11F2NO3/c13-8-4-3-7(6-9(8)14)11(16)15-5-1-2-10(15)12(17)18/h3-4,6,10H,1-2,5H2,(H,17,18)
InChIKeyXHIVYPMHBOHVLE-UHFFFAOYSA-N
MW255.22 g/mol
LogP1.65
Rot. Bonds2

About 1-(3,4-difluorobenzoyl)pyrrolidine-2-carboxylic acid

1-(3,4-difluorobenzoyl)pyrrolidine-2-carboxylic acid (PubChem CID 13016794) has the molecular formula C12H11F2NO3 and a molecular weight of 255.22 g/mol. Its IUPAC name is 1-(3,4-difluorobenzoyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-(3,4-difluorobenzoyl)pyrrolidine-2-carboxylic acid
PubChem CID13016794
Molecular FormulaC12H11F2NO3
Molecular Weight255.22 g/mol
Exact Mass255.07
IUPAC Name1-(3,4-difluorobenzoyl)pyrrolidine-2-carboxylic acid
SMILESO=C(O)C1CCCN1C(=O)c1ccc(F)c(F)c1
InChIInChI=1S/C12H11F2NO3/c13-8-4-3-7(6-9(8)14)11(16)15-5-1-2-10(15)12(17)18/h3-4,6,10H,1-2,5H2,(H,17,18)
InChIKeyXHIVYPMHBOHVLE-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-(3-fluoro-4-methylbenzoyl)pyrrolidine-2-carboxylic acid
CID 16775996
(2R)-1-(4-amino-3-fluorobenzoyl)pyrrolidine-2-carboxylic acid
CID 78925672
(2R)-1-(4-fluoro-3-methoxybenzoyl)pyrrolidine-2-carboxylic acid
CID 81283582
(2R)-1-(3-fluoro-4-sulfamoylbenzoyl)pyrrolidine-2-carboxylic acid
CID 167812921
1-(3-fluoro-4-morpholin-4-ylbenzoyl)pyrrolidine-2-carboxylic acid
CID 119356021
(2S)-1-[3-[(2S)-2-carboxypyrrolidine-1-carbonyl]benzoyl]pyrrolidine-2-carboxylic acid
CID 11142918
(2R)-1-(3-fluoro-4-methoxybenzoyl)piperidine-2-carboxylic acid
CID 79034351
(2S)-1-(3,4-dichlorobenzoyl)pyrrolidine-2-carboxylic acid
CID 822734
(2S)-1-(naphthalene-2-carbonyl)pyrrolidine-2-carboxylic acid
CID 10508341
2-[1-(3,4-difluorobenzoyl)pyrrolidin-2-yl]acetic acid
CID 61370456
(2R)-1-(3,4-difluorobenzoyl)-N,N-diethylpyrrolidine-2-carboxamide
CID 95196086
1-(3-chloro-4-methylbenzoyl)pyrrolidine-2-carboxylic acid
CID 63194302

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-difluorobenzoyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-(3,4-difluorobenzoyl)pyrrolidine-2-carboxylic acid (CID 13016794) is 1-(3,4-difluorobenzoyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-(3,4-difluorobenzoyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-(3,4-difluorobenzoyl)pyrrolidine-2-carboxylic acid is O=C(O)C1CCCN1C(=O)c1ccc(F)c(F)c1.
What is the InChIKey of 1-(3,4-difluorobenzoyl)pyrrolidine-2-carboxylic acid?
The InChIKey is XHIVYPMHBOHVLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F2NO3/c13-8-4-3-7(6-9(8)14)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-(3,4-difluorobenzoyl)pyrrolidine-2-carboxylic acid?
1-(3,4-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-(3,4-difluorobenzoyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 13016794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).