3-fluoro-1-[3-(1,3-thiazol-2-yl)propanoyl]pyrrolidine-3-carboxylic acid

C11H13FN2O3S — CID 119259325

IUPAC3-fluoro-1-[3-(1,3-thiazol-2-yl)propanoyl]pyrrolidine-3-carboxylic acid
SMILESO=C(CCc1nccs1)N1CCC(F)(C(=O)O)C1
InChIInChI=1S/C11H13FN2O3S/c12-11(10(16)17)3-5-14(7-11)9(15)2-1-8-13-4-6-18-8/h4,6H,1-3,5,7H2,(H,16,17)
InChIKeyQPOMSIMTWIPRKB-UHFFFAOYSA-N
MW272.30 g/mol
LogP1.10
Rot. Bonds4

About 3-fluoro-1-[3-(1,3-thiazol-2-yl)propanoyl]pyrrolidine-3-carboxylic acid

3-fluoro-1-[3-(1,3-thiazol-2-yl)propanoyl]pyrrolidine-3-carboxylic acid (PubChem CID 119259325) has the molecular formula C11H13FN2O3S and a molecular weight of 272.30 g/mol. Its IUPAC name is 3-fluoro-1-[3-(1,3-thiazol-2-yl)propanoyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name3-fluoro-1-[3-(1,3-thiazol-2-yl)propanoyl]pyrrolidine-3-carboxylic acid
PubChem CID119259325
Molecular FormulaC11H13FN2O3S
Molecular Weight272.30 g/mol
Exact Mass272.06
IUPAC Name3-fluoro-1-[3-(1,3-thiazol-2-yl)propanoyl]pyrrolidine-3-carboxylic acid
SMILESO=C(CCc1nccs1)N1CCC(F)(C(=O)O)C1
InChIInChI=1S/C11H13FN2O3S/c12-11(10(16)17)3-5-14(7-11)9(15)2-1-8-13-4-6-18-8/h4,6H,1-3,5,7H2,(H,16,17)
InChIKeyQPOMSIMTWIPRKB-UHFFFAOYSA-N
XLogP1.10
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-1-[3-(1,3-thiazol-2-yl)propanoyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 3-fluoro-1-[3-(1,3-thiazol-2-yl)propanoyl]pyrrolidine-3-carboxylic acid (CID 119259325) is 3-fluoro-1-[3-(1,3-thiazol-2-yl)propanoyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 3-fluoro-1-[3-(1,3-thiazol-2-yl)propanoyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 3-fluoro-1-[3-(1,3-thiazol-2-yl)propanoyl]pyrrolidine-3-carboxylic acid is O=C(CCc1nccs1)N1CCC(F)(C(=O)O)C1.
What is the InChIKey of 3-fluoro-1-[3-(1,3-thiazol-2-yl)propanoyl]pyrrolidine-3-carboxylic acid?
The InChIKey is QPOMSIMTWIPRKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13FN2O3S/c12-11(10(16)17)3-5-14(7-11)9(15)2-1-8-13-4-6-18-8/h4,6H,1-3,5,7H2,(H,16,17).
What are the key properties of 3-fluoro-1-[3-(1,3-thiazol-2-yl)propanoyl]pyrrolidine-3-carboxylic acid?
3-fluoro-1-[3-(1,3-thiazol-2-yl)propanoyl]pyrrolidine-3-carboxylic acid has a molecular weight of 272.30 g/mol, XLogP of 1.10, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-1-[3-(1,3-thiazol-2-yl)propanoyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 119259325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).