3-fluoro-1-[2-(methoxymethyl)-1,3-thiazole-4-carbonyl]pyrrolidine-3-carboxylic acid

C11H13FN2O4S — CID 119258991

IUPAC3-fluoro-1-[2-(methoxymethyl)-1,3-thiazole-4-carbonyl]pyrrolidine-3-carboxylic acid
SMILESCOCc1nc(C(=O)N2CCC(F)(C(=O)O)C2)cs1
InChIInChI=1S/C11H13FN2O4S/c1-18-4-8-13-7(5-19-8)9(15)14-3-2-11(12,6-14)10(16)17/h5H,2-4,6H2,1H3,(H,16,17)
InChIKeyZRUUVDPGPQAIOT-UHFFFAOYSA-N
MW288.30 g/mol
LogP0.93
Rot. Bonds4

About 3-fluoro-1-[2-(methoxymethyl)-1,3-thiazole-4-carbonyl]pyrrolidine-3-carboxylic acid

3-fluoro-1-[2-(methoxymethyl)-1,3-thiazole-4-carbonyl]pyrrolidine-3-carboxylic acid (PubChem CID 119258991) has the molecular formula C11H13FN2O4S and a molecular weight of 288.30 g/mol. Its IUPAC name is 3-fluoro-1-[2-(methoxymethyl)-1,3-thiazole-4-carbonyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name3-fluoro-1-[2-(methoxymethyl)-1,3-thiazole-4-carbonyl]pyrrolidine-3-carboxylic acid
PubChem CID119258991
Molecular FormulaC11H13FN2O4S
Molecular Weight288.30 g/mol
Exact Mass288.06
IUPAC Name3-fluoro-1-[2-(methoxymethyl)-1,3-thiazole-4-carbonyl]pyrrolidine-3-carboxylic acid
SMILESCOCc1nc(C(=O)N2CCC(F)(C(=O)O)C2)cs1
InChIInChI=1S/C11H13FN2O4S/c1-18-4-8-13-7(5-19-8)9(15)14-3-2-11(12,6-14)10(16)17/h5H,2-4,6H2,1H3,(H,16,17)
InChIKeyZRUUVDPGPQAIOT-UHFFFAOYSA-N
XLogP0.93
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.30
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

((3R*,4R*)-1-[(2-isopropyl-1,3-thiazol-4-yl)carbonyl]-4-{[(2-methoxyethyl)(methyl)amino]methyl}pyrrolidin-3-yl)methanol
CID 72914753
(S)-Ethyl 4-(4,4-difluoro-2-methylpyrrolidine-1-carbonyl)thiazole-2-carboxylate
CID 121307731
Ethyl 4-(4,4-difluoro-2-methylpyrrolidine-1-carbonyl)-1,3-thiazole-2-carboxylate
CID 132077560
ethyl 4-[(2S)-4,4-difluoro-2-methoxypyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxylate
CID 142798779
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
Ethyl 4-[2,2-difluoroethyl(2-hydroxyethyl)carbamoyl]-1,3-thiazole-2-carboxylate
CID 107482272
Ethyl 4-[2-hydroxyethyl(2,2,2-trifluoroethyl)carbamoyl]-1,3-thiazole-2-carboxylate
CID 107482294
3-Fluoro-1-(1,3-thiazole-4-carbonyl)pyrrolidine-3-carboxylic acid
CID 115731723
3-Fluoro-1-(2-propan-2-yl-1,3-thiazole-4-carbonyl)pyrrolidine-3-carboxylic acid
CID 119258809
1-(2-Tert-butyl-1,3-thiazole-4-carbonyl)-3-fluoropyrrolidine-3-carboxylic acid
CID 119259456

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-1-[2-(methoxymethyl)-1,3-thiazole-4-carbonyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 3-fluoro-1-[2-(methoxymethyl)-1,3-thiazole-4-carbonyl]pyrrolidine-3-carboxylic acid (CID 119258991) is 3-fluoro-1-[2-(methoxymethyl)-1,3-thiazole-4-carbonyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 3-fluoro-1-[2-(methoxymethyl)-1,3-thiazole-4-carbonyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 3-fluoro-1-[2-(methoxymethyl)-1,3-thiazole-4-carbonyl]pyrrolidine-3-carboxylic acid is COCc1nc(C(=O)N2CCC(F)(C(=O)O)C2)cs1.
What is the InChIKey of 3-fluoro-1-[2-(methoxymethyl)-1,3-thiazole-4-carbonyl]pyrrolidine-3-carboxylic acid?
The InChIKey is ZRUUVDPGPQAIOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13FN2O4S/c1-18-4-8-13-7(5-19-8)9(15)14-3-2-11(12,6-14)10(16)17/h5H,2-4,6H2,1H3,(H,16,17).
What are the key properties of 3-fluoro-1-[2-(methoxymethyl)-1,3-thiazole-4-carbonyl]pyrrolidine-3-carboxylic acid?
3-fluoro-1-[2-(methoxymethyl)-1,3-thiazole-4-carbonyl]pyrrolidine-3-carboxylic acid has a molecular weight of 288.30 g/mol, XLogP of 0.93, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-1-[2-(methoxymethyl)-1,3-thiazole-4-carbonyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 119258991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).