3-fluoro-1-[3-(1,3-thiazol-4-yl)propanoyl]pyrrolidine-3-carboxylic acid

C11H13FN2O3S — CID 119258334

IUPAC3-fluoro-1-[3-(1,3-thiazol-4-yl)propanoyl]pyrrolidine-3-carboxylic acid
SMILESO=C(CCc1cscn1)N1CCC(F)(C(=O)O)C1
InChIInChI=1S/C11H13FN2O3S/c12-11(10(16)17)3-4-14(6-11)9(15)2-1-8-5-18-7-13-8/h5,7H,1-4,6H2,(H,16,17)
InChIKeyLHMHQKPXSLAVBF-UHFFFAOYSA-N
MW272.30 g/mol
LogP1.10
Rot. Bonds4

About 3-fluoro-1-[3-(1,3-thiazol-4-yl)propanoyl]pyrrolidine-3-carboxylic acid

3-fluoro-1-[3-(1,3-thiazol-4-yl)propanoyl]pyrrolidine-3-carboxylic acid (PubChem CID 119258334) 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-4-yl)propanoyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name3-fluoro-1-[3-(1,3-thiazol-4-yl)propanoyl]pyrrolidine-3-carboxylic acid
PubChem CID119258334
Molecular FormulaC11H13FN2O3S
Molecular Weight272.30 g/mol
Exact Mass272.06
IUPAC Name3-fluoro-1-[3-(1,3-thiazol-4-yl)propanoyl]pyrrolidine-3-carboxylic acid
SMILESO=C(CCc1cscn1)N1CCC(F)(C(=O)O)C1
InChIInChI=1S/C11H13FN2O3S/c12-11(10(16)17)3-4-14(6-11)9(15)2-1-8-5-18-7-13-8/h5,7H,1-4,6H2,(H,16,17)
InChIKeyLHMHQKPXSLAVBF-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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Related Compounds

4-phenyl-1-[3-(1,3-thiazol-4-yl)propanoyl]piperidine-4-carboxylic acid
CID 84588728
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3-(1,3-thiazol-4-yl)propan-1-one;dihydrochloride
CID 120808866
1-[3-(4-ethylsulfonylphenyl)propanoyl]-3-fluoropyrrolidine-3-carboxylic acid
CID 120529820
3-fluoro-1-[3-(5-phenyl-1,3-oxazol-2-yl)propanoyl]pyrrolidine-3-carboxylic acid
CID 119258251
1-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-(1,3-thiazol-4-yl)propan-1-one
CID 124614030
N-tert-butyl-4-[3-(1,3-thiazol-4-yl)propanoyl]piperazine-1-carboxamide
CID 91648931
3-fluoro-1-(3-phenylsulfanylpropanoyl)pyrrolidine-3-carboxylic acid
CID 119259342
1-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-3-(1,3-thiazol-4-yl)propan-1-one
CID 86877940
3-phenyl-1-[(5R)-2-(1,3-thiazole-4-carbonyl)-2,7-diazaspiro[4.4]nonan-7-yl]propan-1-one
CID 97393128
3-fluoro-1-[4-(2-fluorophenoxy)butanoyl]pyrrolidine-3-carboxylic acid
CID 119258328
1-[3-(3-bromo-4-methoxyphenyl)propanoyl]-3-fluoropyrrolidine-3-carboxylic acid
CID 119259401
1-[2-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]acetyl]-3-fluoropyrrolidine-3-carboxylic acid
CID 119257964

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-1-[3-(1,3-thiazol-4-yl)propanoyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 3-fluoro-1-[3-(1,3-thiazol-4-yl)propanoyl]pyrrolidine-3-carboxylic acid (CID 119258334) is 3-fluoro-1-[3-(1,3-thiazol-4-yl)propanoyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 3-fluoro-1-[3-(1,3-thiazol-4-yl)propanoyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 3-fluoro-1-[3-(1,3-thiazol-4-yl)propanoyl]pyrrolidine-3-carboxylic acid is O=C(CCc1cscn1)N1CCC(F)(C(=O)O)C1.
What is the InChIKey of 3-fluoro-1-[3-(1,3-thiazol-4-yl)propanoyl]pyrrolidine-3-carboxylic acid?
The InChIKey is LHMHQKPXSLAVBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13FN2O3S/c12-11(10(16)17)3-4-14(6-11)9(15)2-1-8-5-18-7-13-8/h5,7H,1-4,6H2,(H,16,17).
What are the key properties of 3-fluoro-1-[3-(1,3-thiazol-4-yl)propanoyl]pyrrolidine-3-carboxylic acid?
3-fluoro-1-[3-(1,3-thiazol-4-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-4-yl)propanoyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 119258334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).