3-fluoro-1-[2-(2-methylpropylsulfonyl)acetyl]pyrrolidine-3-carboxylic acid

C11H18FNO5S — CID 119258979

IUPAC3-fluoro-1-[2-(2-methylpropylsulfonyl)acetyl]pyrrolidine-3-carboxylic acid
SMILESCC(C)CS(=O)(=O)CC(=O)N1CCC(F)(C(=O)O)C1
InChIInChI=1S/C11H18FNO5S/c1-8(2)5-19(17,18)6-9(14)13-4-3-11(12,7-13)10(15)16/h8H,3-7H2,1-2H3,(H,15,16)
InChIKeyZCSQWZNJVTXLDD-UHFFFAOYSA-N
MW295.33 g/mol
LogP0.08
Rot. Bonds5

About 3-fluoro-1-[2-(2-methylpropylsulfonyl)acetyl]pyrrolidine-3-carboxylic acid

3-fluoro-1-[2-(2-methylpropylsulfonyl)acetyl]pyrrolidine-3-carboxylic acid (PubChem CID 119258979) has the molecular formula C11H18FNO5S and a molecular weight of 295.33 g/mol. Its IUPAC name is 3-fluoro-1-[2-(2-methylpropylsulfonyl)acetyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name3-fluoro-1-[2-(2-methylpropylsulfonyl)acetyl]pyrrolidine-3-carboxylic acid
PubChem CID119258979
Molecular FormulaC11H18FNO5S
Molecular Weight295.33 g/mol
Exact Mass295.09
IUPAC Name3-fluoro-1-[2-(2-methylpropylsulfonyl)acetyl]pyrrolidine-3-carboxylic acid
SMILESCC(C)CS(=O)(=O)CC(=O)N1CCC(F)(C(=O)O)C1
InChIInChI=1S/C11H18FNO5S/c1-8(2)5-19(17,18)6-9(14)13-4-3-11(12,7-13)10(15)16/h8H,3-7H2,1-2H3,(H,15,16)
InChIKeyZCSQWZNJVTXLDD-UHFFFAOYSA-N
XLogP0.08
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.33
LogP ≤ 50.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(1,1-Dioxo-1lambda6-thiolan-3-yl)-5-oxopyrrolidine-3-carboxylic acid
CID 20117291
1-[(Tert-butoxy)carbonyl]-3-methanesulfonylpyrrolidine-3-carboxylic acid
CID 165950946
1-(2-Ethylsulfonylethyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63710182
1-(1,1-Dioxothiolane-3-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63710332
1-(3-Methylsulfonylpropanoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63710680
1-(3-Methylsulfonylpropyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63710902
1-(2-Methyl-2-methylsulfonylpropanoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 64019667
1-(2-Methylsulfonylacetyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 64019668
1-(3-Ethylsulfonylpropyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 65097783
1-(2-Methylsulfonylpropanoyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 104517612
1-(2-Propylsulfonylethyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 106727539
1-(2-Propan-2-ylsulfonylethyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 106727540

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-1-[2-(2-methylpropylsulfonyl)acetyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 3-fluoro-1-[2-(2-methylpropylsulfonyl)acetyl]pyrrolidine-3-carboxylic acid (CID 119258979) is 3-fluoro-1-[2-(2-methylpropylsulfonyl)acetyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 3-fluoro-1-[2-(2-methylpropylsulfonyl)acetyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 3-fluoro-1-[2-(2-methylpropylsulfonyl)acetyl]pyrrolidine-3-carboxylic acid is CC(C)CS(=O)(=O)CC(=O)N1CCC(F)(C(=O)O)C1.
What is the InChIKey of 3-fluoro-1-[2-(2-methylpropylsulfonyl)acetyl]pyrrolidine-3-carboxylic acid?
The InChIKey is ZCSQWZNJVTXLDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18FNO5S/c1-8(2)5-19(17,18)6-9(14)13-4-3-11(12,7-13)10(15)16/h8H,3-7H2,1-2H3,(H,15,16).
What are the key properties of 3-fluoro-1-[2-(2-methylpropylsulfonyl)acetyl]pyrrolidine-3-carboxylic acid?
3-fluoro-1-[2-(2-methylpropylsulfonyl)acetyl]pyrrolidine-3-carboxylic acid has a molecular weight of 295.33 g/mol, XLogP of 0.08, 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-(2-methylpropylsulfonyl)acetyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 119258979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).