3-fluoro-1-(3-phenylsulfanylpropanoyl)pyrrolidine-3-carboxylic acid

C14H16FNO3S — CID 119259342

IUPAC3-fluoro-1-(3-phenylsulfanylpropanoyl)pyrrolidine-3-carboxylic acid
SMILESO=C(CCSc1ccccc1)N1CCC(F)(C(=O)O)C1
InChIInChI=1S/C14H16FNO3S/c15-14(13(18)19)7-8-16(10-14)12(17)6-9-20-11-4-2-1-3-5-11/h1-5H,6-10H2,(H,18,19)
InChIKeyJOCOVUADAHHIKA-UHFFFAOYSA-N
MW297.35 g/mol
LogP2.19
Rot. Bonds5

About 3-fluoro-1-(3-phenylsulfanylpropanoyl)pyrrolidine-3-carboxylic acid

3-fluoro-1-(3-phenylsulfanylpropanoyl)pyrrolidine-3-carboxylic acid (PubChem CID 119259342) has the molecular formula C14H16FNO3S and a molecular weight of 297.35 g/mol. Its IUPAC name is 3-fluoro-1-(3-phenylsulfanylpropanoyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name3-fluoro-1-(3-phenylsulfanylpropanoyl)pyrrolidine-3-carboxylic acid
PubChem CID119259342
Molecular FormulaC14H16FNO3S
Molecular Weight297.35 g/mol
Exact Mass297.08
IUPAC Name3-fluoro-1-(3-phenylsulfanylpropanoyl)pyrrolidine-3-carboxylic acid
SMILESO=C(CCSc1ccccc1)N1CCC(F)(C(=O)O)C1
InChIInChI=1S/C14H16FNO3S/c15-14(13(18)19)7-8-16(10-14)12(17)6-9-20-11-4-2-1-3-5-11/h1-5H,6-10H2,(H,18,19)
InChIKeyJOCOVUADAHHIKA-UHFFFAOYSA-N
XLogP2.19
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.35
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[3-(2-chlorophenyl)sulfanylpropanoyl]-3-fluoropyrrolidine-3-carboxylic acid
CID 119258201
3-fluoro-1-[4-(2-fluorophenoxy)butanoyl]pyrrolidine-3-carboxylic acid
CID 119258328
3-fluoro-1-(2-phenyl-2-phenylsulfanylacetyl)pyrrolidine-3-carboxylic acid
CID 119258661
1-(4-benzamidobutanoyl)-3-fluoropyrrolidine-3-carboxylic acid
CID 119259609
1-[2-(3,4-difluorophenyl)sulfanylacetyl]-3-fluoropyrrolidine-3-carboxylic acid
CID 119258744
1-(4-cyclopropylidenepiperidin-1-yl)-3-phenylsulfanylpropan-1-one
CID 121186879
3-fluoro-1-[4-oxo-4-(3-oxo-2,4-dihydroquinoxalin-1-yl)butanoyl]pyrrolidine-3-carboxylic acid
CID 119258928
3-fluoro-1-[4-(3-fluorophenoxy)butanoyl]pyrrolidine-3-carboxylic acid
CID 119257990
1-[2-(2,6-dimethylphenyl)acetyl]-3-fluoropyrrolidine-3-carboxylic acid
CID 120688249
1-[3-(1,4-dioxo-3H-phthalazin-2-yl)propanoyl]-3-fluoropyrrolidine-3-carboxylic acid
CID 119258313
(3aS,6aR)-2-(3-phenylsulfanylpropanoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120683765
3-fluoro-1-[3-(5-phenyl-1,3-oxazol-2-yl)propanoyl]pyrrolidine-3-carboxylic acid
CID 119258251

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-1-(3-phenylsulfanylpropanoyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 3-fluoro-1-(3-phenylsulfanylpropanoyl)pyrrolidine-3-carboxylic acid (CID 119259342) is 3-fluoro-1-(3-phenylsulfanylpropanoyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 3-fluoro-1-(3-phenylsulfanylpropanoyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 3-fluoro-1-(3-phenylsulfanylpropanoyl)pyrrolidine-3-carboxylic acid is O=C(CCSc1ccccc1)N1CCC(F)(C(=O)O)C1.
What is the InChIKey of 3-fluoro-1-(3-phenylsulfanylpropanoyl)pyrrolidine-3-carboxylic acid?
The InChIKey is JOCOVUADAHHIKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16FNO3S/c15-14(13(18)19)7-8-16(10-14)12(17)6-9-20-11-4-2-1-3-5-11/h1-5H,6-10H2,(H,18,19).
What are the key properties of 3-fluoro-1-(3-phenylsulfanylpropanoyl)pyrrolidine-3-carboxylic acid?
3-fluoro-1-(3-phenylsulfanylpropanoyl)pyrrolidine-3-carboxylic acid has a molecular weight of 297.35 g/mol, XLogP of 2.19, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-1-(3-phenylsulfanylpropanoyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 119259342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).