3-fluoro-1-(1,3-thiazole-4-carbonyl)pyrrolidine-3-carboxylic acid

C9H9FN2O3S — CID 115731723

IUPAC3-fluoro-1-(1,3-thiazole-4-carbonyl)pyrrolidine-3-carboxylic acid
SMILESO=C(c1cscn1)N1CCC(F)(C(=O)O)C1
InChIInChI=1S/C9H9FN2O3S/c10-9(8(14)15)1-2-12(4-9)7(13)6-3-16-5-11-6/h3,5H,1-2,4H2,(H,14,15)
InChIKeySRGVANXBMGULPU-UHFFFAOYSA-N
MW244.25 g/mol
LogP0.78
Rot. Bonds2

About 3-fluoro-1-(1,3-thiazole-4-carbonyl)pyrrolidine-3-carboxylic acid

3-fluoro-1-(1,3-thiazole-4-carbonyl)pyrrolidine-3-carboxylic acid (PubChem CID 115731723) has the molecular formula C9H9FN2O3S and a molecular weight of 244.25 g/mol. Its IUPAC name is 3-fluoro-1-(1,3-thiazole-4-carbonyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name3-fluoro-1-(1,3-thiazole-4-carbonyl)pyrrolidine-3-carboxylic acid
PubChem CID115731723
Molecular FormulaC9H9FN2O3S
Molecular Weight244.25 g/mol
Exact Mass244.03
IUPAC Name3-fluoro-1-(1,3-thiazole-4-carbonyl)pyrrolidine-3-carboxylic acid
SMILESO=C(c1cscn1)N1CCC(F)(C(=O)O)C1
InChIInChI=1S/C9H9FN2O3S/c10-9(8(14)15)1-2-12(4-9)7(13)6-3-16-5-11-6/h3,5H,1-2,4H2,(H,14,15)
InChIKeySRGVANXBMGULPU-UHFFFAOYSA-N
XLogP0.78
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.25
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3,3-Difluoropyrrolidin-1-yl)-(1,3-thiazol-4-yl)methanone
CID 130685234
Methyl 3-[1,3-thiazole-4-carbonyl(2,2,2-trifluoroethyl)amino]propanoate
CID 55142670
1-(1,3-Thiazol-4-ylmethyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63708733
1-(2-Amino-1,3-thiazole-4-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63709424
1-(1,3-Thiazole-4-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63710328
1-(2-Methyl-1,3-thiazole-4-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 65199250
1-[2-(Aminomethyl)-1,3-thiazole-4-carbonyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 66379848
[3-Hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]-(1,3-thiazol-4-yl)methanone
CID 113240726
3-Fluoro-1-(2-propan-2-yl-1,3-thiazole-4-carbonyl)pyrrolidine-3-carboxylic acid
CID 119258809
3-Fluoro-1-[2-(methoxymethyl)-1,3-thiazole-4-carbonyl]pyrrolidine-3-carboxylic acid
CID 119258991
1-(2-Tert-butyl-1,3-thiazole-4-carbonyl)-3-fluoropyrrolidine-3-carboxylic acid
CID 119259456
(3S,4S)-1-(2-tert-butyl-1,3-thiazole-4-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120950576

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-1-(1,3-thiazole-4-carbonyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 3-fluoro-1-(1,3-thiazole-4-carbonyl)pyrrolidine-3-carboxylic acid (CID 115731723) is 3-fluoro-1-(1,3-thiazole-4-carbonyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 3-fluoro-1-(1,3-thiazole-4-carbonyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 3-fluoro-1-(1,3-thiazole-4-carbonyl)pyrrolidine-3-carboxylic acid is O=C(c1cscn1)N1CCC(F)(C(=O)O)C1.
What is the InChIKey of 3-fluoro-1-(1,3-thiazole-4-carbonyl)pyrrolidine-3-carboxylic acid?
The InChIKey is SRGVANXBMGULPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9FN2O3S/c10-9(8(14)15)1-2-12(4-9)7(13)6-3-16-5-11-6/h3,5H,1-2,4H2,(H,14,15).
What are the key properties of 3-fluoro-1-(1,3-thiazole-4-carbonyl)pyrrolidine-3-carboxylic acid?
3-fluoro-1-(1,3-thiazole-4-carbonyl)pyrrolidine-3-carboxylic acid has a molecular weight of 244.25 g/mol, XLogP of 0.78, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-1-(1,3-thiazole-4-carbonyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 115731723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).