3-fluoro-1-(2-methylsulfanylacetyl)pyrrolidine-3-carboxylic acid

C8H12FNO3S — CID 119258399

IUPAC3-fluoro-1-(2-methylsulfanylacetyl)pyrrolidine-3-carboxylic acid
SMILESCSCC(=O)N1CCC(F)(C(=O)O)C1
InChIInChI=1S/C8H12FNO3S/c1-14-4-6(11)10-3-2-8(9,5-10)7(12)13/h2-5H2,1H3,(H,12,13)
InChIKeyVEAHOVMZRDXODK-UHFFFAOYSA-N
MW221.25 g/mol
LogP0.37
Rot. Bonds3

About 3-fluoro-1-(2-methylsulfanylacetyl)pyrrolidine-3-carboxylic acid

3-fluoro-1-(2-methylsulfanylacetyl)pyrrolidine-3-carboxylic acid (PubChem CID 119258399) has the molecular formula C8H12FNO3S and a molecular weight of 221.25 g/mol. Its IUPAC name is 3-fluoro-1-(2-methylsulfanylacetyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name3-fluoro-1-(2-methylsulfanylacetyl)pyrrolidine-3-carboxylic acid
PubChem CID119258399
Molecular FormulaC8H12FNO3S
Molecular Weight221.25 g/mol
Exact Mass221.05
IUPAC Name3-fluoro-1-(2-methylsulfanylacetyl)pyrrolidine-3-carboxylic acid
SMILESCSCC(=O)N1CCC(F)(C(=O)O)C1
InChIInChI=1S/C8H12FNO3S/c1-14-4-6(11)10-3-2-8(9,5-10)7(12)13/h2-5H2,1H3,(H,12,13)
InChIKeyVEAHOVMZRDXODK-UHFFFAOYSA-N
XLogP0.37
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.25
LogP ≤ 50.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-1-(2-methylsulfanylacetyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 3-fluoro-1-(2-methylsulfanylacetyl)pyrrolidine-3-carboxylic acid (CID 119258399) is 3-fluoro-1-(2-methylsulfanylacetyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 3-fluoro-1-(2-methylsulfanylacetyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 3-fluoro-1-(2-methylsulfanylacetyl)pyrrolidine-3-carboxylic acid is CSCC(=O)N1CCC(F)(C(=O)O)C1.
What is the InChIKey of 3-fluoro-1-(2-methylsulfanylacetyl)pyrrolidine-3-carboxylic acid?
The InChIKey is VEAHOVMZRDXODK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12FNO3S/c1-14-4-6(11)10-3-2-8(9,5-10)7(12)13/h2-5H2,1H3,(H,12,13).
What are the key properties of 3-fluoro-1-(2-methylsulfanylacetyl)pyrrolidine-3-carboxylic acid?
3-fluoro-1-(2-methylsulfanylacetyl)pyrrolidine-3-carboxylic acid has a molecular weight of 221.25 g/mol, XLogP of 0.37, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-1-(2-methylsulfanylacetyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 119258399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).