3-fluoro-3-(2-pyridin-2-ylethynyl)pyrrolidine-1-carboxylic acid

C12H11FN2O2 — CID 90344373

IUPAC3-fluoro-3-(2-pyridin-2-ylethynyl)pyrrolidine-1-carboxylic acid
SMILESO=C(O)N1CCC(F)(C#Cc2ccccn2)C1
InChIInChI=1S/C12H11FN2O2/c13-12(6-8-15(9-12)11(16)17)5-4-10-3-1-2-7-14-10/h1-3,7H,6,8-9H2,(H,16,17)
InChIKeyXGXQEEGEZPYSSL-UHFFFAOYSA-N
MW234.23 g/mol
LogP1.53
Rot. Bonds

About 3-fluoro-3-(2-pyridin-2-ylethynyl)pyrrolidine-1-carboxylic acid

3-fluoro-3-(2-pyridin-2-ylethynyl)pyrrolidine-1-carboxylic acid (PubChem CID 90344373) has the molecular formula C12H11FN2O2 and a molecular weight of 234.23 g/mol. Its IUPAC name is 3-fluoro-3-(2-pyridin-2-ylethynyl)pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name3-fluoro-3-(2-pyridin-2-ylethynyl)pyrrolidine-1-carboxylic acid
PubChem CID90344373
Molecular FormulaC12H11FN2O2
Molecular Weight234.23 g/mol
Exact Mass234.08
IUPAC Name3-fluoro-3-(2-pyridin-2-ylethynyl)pyrrolidine-1-carboxylic acid
SMILESO=C(O)N1CCC(F)(C#Cc2ccccn2)C1
InChIInChI=1S/C12H11FN2O2/c13-12(6-8-15(9-12)11(16)17)5-4-10-3-1-2-7-14-10/h1-3,7H,6,8-9H2,(H,16,17)
InChIKeyXGXQEEGEZPYSSL-UHFFFAOYSA-N
XLogP1.53
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.23
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-[2-(3-fluoro-1-phenylpyrrolidin-3-yl)ethynyl]pyridine
CID 86291451
2-[2-[3-fluoro-1-(4-phenylphenyl)pyrrolidin-3-yl]ethynyl]pyridine
CID 86291264
2-[2-[1-(2,6-difluorophenyl)-3-fluoropyrrolidin-3-yl]ethynyl]pyridine
CID 86291266
2-[2-[1-(4-chlorophenyl)-3-fluoropyrrolidin-3-yl]ethynyl]pyridine
CID 86291172
2-[2-[1-(2-chloro-4-fluorophenyl)-3-fluoropyrrolidin-3-yl]ethynyl]pyridine
CID 86291267
2-[2-[1-(3,4-difluorophenyl)-3-fluoropyrrolidin-3-yl]ethynyl]pyridine
CID 86291171
2-fluoro-6-[3-fluoro-3-(2-pyridin-2-ylethynyl)pyrrolidin-1-yl]benzonitrile
CID 86291268
2-[2-[3-fluoro-1-(3-fluoro-5-nitrophenyl)pyrrolidin-3-yl]ethynyl]pyridine
CID 86291203
2-[2-[1-(3,5-dichlorophenyl)-3-fluoroazetidin-3-yl]ethynyl]pyridine
CID 86291421
tert-butyl 3-hydroxy-3-(2-pyridin-2-ylethynyl)azetidine-1-carboxylate
CID 90344395
1-(2-pyridin-2-ylethynyl)cyclopentan-1-ol
CID 141392805
4-(2-pyridin-2-ylethynyl)piperidin-4-ol;hydrochloride
CID 162372026

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-3-(2-pyridin-2-ylethynyl)pyrrolidine-1-carboxylic acid?
The IUPAC name of 3-fluoro-3-(2-pyridin-2-ylethynyl)pyrrolidine-1-carboxylic acid (CID 90344373) is 3-fluoro-3-(2-pyridin-2-ylethynyl)pyrrolidine-1-carboxylic acid.
What is the SMILES notation for 3-fluoro-3-(2-pyridin-2-ylethynyl)pyrrolidine-1-carboxylic acid?
The canonical SMILES for 3-fluoro-3-(2-pyridin-2-ylethynyl)pyrrolidine-1-carboxylic acid is O=C(O)N1CCC(F)(C#Cc2ccccn2)C1.
What is the InChIKey of 3-fluoro-3-(2-pyridin-2-ylethynyl)pyrrolidine-1-carboxylic acid?
The InChIKey is XGXQEEGEZPYSSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11FN2O2/c13-12(6-8-15(9-12)11(16)17)5-4-10-3-1-2-7-14-10/h1-3,7H,6,8-9H2,(H,16,17).
What are the key properties of 3-fluoro-3-(2-pyridin-2-ylethynyl)pyrrolidine-1-carboxylic acid?
3-fluoro-3-(2-pyridin-2-ylethynyl)pyrrolidine-1-carboxylic acid has a molecular weight of 234.23 g/mol, XLogP of 1.53, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-3-(2-pyridin-2-ylethynyl)pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 90344373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).