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

C10H16FNO5S — CID 119258439

IUPAC3-fluoro-1-(2-propylsulfonylacetyl)pyrrolidine-3-carboxylic acid
SMILESCCCS(=O)(=O)CC(=O)N1CCC(F)(C(=O)O)C1
InChIInChI=1S/C10H16FNO5S/c1-2-5-18(16,17)6-8(13)12-4-3-10(11,7-12)9(14)15/h2-7H2,1H3,(H,14,15)
InChIKeyUPPKABRIOXJSDJ-UHFFFAOYSA-N
MW281.30 g/mol
LogP-0.16
Rot. Bonds5

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

3-fluoro-1-(2-propylsulfonylacetyl)pyrrolidine-3-carboxylic acid (PubChem CID 119258439) has the molecular formula C10H16FNO5S and a molecular weight of 281.30 g/mol. Its IUPAC name is 3-fluoro-1-(2-propylsulfonylacetyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name3-fluoro-1-(2-propylsulfonylacetyl)pyrrolidine-3-carboxylic acid
PubChem CID119258439
Molecular FormulaC10H16FNO5S
Molecular Weight281.30 g/mol
Exact Mass281.07
IUPAC Name3-fluoro-1-(2-propylsulfonylacetyl)pyrrolidine-3-carboxylic acid
SMILESCCCS(=O)(=O)CC(=O)N1CCC(F)(C(=O)O)C1
InChIInChI=1S/C10H16FNO5S/c1-2-5-18(16,17)6-8(13)12-4-3-10(11,7-12)9(14)15/h2-7H2,1H3,(H,14,15)
InChIKeyUPPKABRIOXJSDJ-UHFFFAOYSA-N
XLogP-0.16
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.30
LogP ≤ 5-0.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-1-(2-propylsulfonylacetyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 3-fluoro-1-(2-propylsulfonylacetyl)pyrrolidine-3-carboxylic acid (CID 119258439) is 3-fluoro-1-(2-propylsulfonylacetyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 3-fluoro-1-(2-propylsulfonylacetyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 3-fluoro-1-(2-propylsulfonylacetyl)pyrrolidine-3-carboxylic acid is CCCS(=O)(=O)CC(=O)N1CCC(F)(C(=O)O)C1.
What is the InChIKey of 3-fluoro-1-(2-propylsulfonylacetyl)pyrrolidine-3-carboxylic acid?
The InChIKey is UPPKABRIOXJSDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16FNO5S/c1-2-5-18(16,17)6-8(13)12-4-3-10(11,7-12)9(14)15/h2-7H2,1H3,(H,14,15).
What are the key properties of 3-fluoro-1-(2-propylsulfonylacetyl)pyrrolidine-3-carboxylic acid?
3-fluoro-1-(2-propylsulfonylacetyl)pyrrolidine-3-carboxylic acid has a molecular weight of 281.30 g/mol, XLogP of -0.16, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-1-(2-propylsulfonylacetyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 119258439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).