1-[2-(4-chlorophenyl)sulfonylacetyl]-3-fluoropyrrolidine-3-carboxylic acid

C13H13ClFNO5S — CID 119259327

IUPAC1-[2-(4-chlorophenyl)sulfonylacetyl]-3-fluoropyrrolidine-3-carboxylic acid
SMILESO=C(CS(=O)(=O)c1ccc(Cl)cc1)N1CCC(F)(C(=O)O)C1
InChIInChI=1S/C13H13ClFNO5S/c14-9-1-3-10(4-2-9)22(20,21)7-11(17)16-6-5-13(15,8-16)12(18)19/h1-4H,5-8H2,(H,18,19)
InChIKeyCABNURKZLUQNAL-UHFFFAOYSA-N
MW349.77 g/mol
LogP1.14
Rot. Bonds4

About 1-[2-(4-chlorophenyl)sulfonylacetyl]-3-fluoropyrrolidine-3-carboxylic acid

1-[2-(4-chlorophenyl)sulfonylacetyl]-3-fluoropyrrolidine-3-carboxylic acid (PubChem CID 119259327) has the molecular formula C13H13ClFNO5S and a molecular weight of 349.77 g/mol. Its IUPAC name is 1-[2-(4-chlorophenyl)sulfonylacetyl]-3-fluoropyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-(4-chlorophenyl)sulfonylacetyl]-3-fluoropyrrolidine-3-carboxylic acid
PubChem CID119259327
Molecular FormulaC13H13ClFNO5S
Molecular Weight349.77 g/mol
Exact Mass349.02
IUPAC Name1-[2-(4-chlorophenyl)sulfonylacetyl]-3-fluoropyrrolidine-3-carboxylic acid
SMILESO=C(CS(=O)(=O)c1ccc(Cl)cc1)N1CCC(F)(C(=O)O)C1
InChIInChI=1S/C13H13ClFNO5S/c14-9-1-3-10(4-2-9)22(20,21)7-11(17)16-6-5-13(15,8-16)12(18)19/h1-4H,5-8H2,(H,18,19)
InChIKeyCABNURKZLUQNAL-UHFFFAOYSA-N
XLogP1.14
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.77
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[3-(4-ethylsulfonylphenyl)propanoyl]-3-fluoropyrrolidine-3-carboxylic acid
CID 120529820
1-[2-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]acetyl]-3-fluoropyrrolidine-3-carboxylic acid
CID 119257964
1-(4-amino-3,3-dimethylpiperidin-1-yl)-2-(4-chlorophenyl)sulfonylethanone;hydrochloride
CID 120818733
1-[2-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]-3-fluoropyrrolidine-3-carboxylic acid
CID 119258314
2-(4-chlorophenyl)sulfonyl-1-(4-methylpiperidin-1-yl)ethanone
CID 78761127
1-[2-(4-chloro-2-nitrophenyl)sulfanylacetyl]-3-fluoropyrrolidine-3-carboxylic acid
CID 120529512
1-[2-(2,6-dimethylphenyl)acetyl]-3-fluoropyrrolidine-3-carboxylic acid
CID 120688249
1-[2-(3,4-difluorophenyl)sulfanylacetyl]-3-fluoropyrrolidine-3-carboxylic acid
CID 119258744
2-(4-chlorophenyl)sulfonyl-1-(7,7-dimethyl-6-oxa-9-azaspiro[4.5]decan-9-yl)ethanone
CID 136534764
1-[3-(2-chlorophenyl)sulfanylpropanoyl]-3-fluoropyrrolidine-3-carboxylic acid
CID 119258201
3-fluoro-1-(3-phenylsulfanylpropanoyl)pyrrolidine-3-carboxylic acid
CID 119259342
2-(4-chlorophenyl)sulfonyl-1-(3-methylpiperidin-1-yl)ethanone
CID 112779660

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-chlorophenyl)sulfonylacetyl]-3-fluoropyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[2-(4-chlorophenyl)sulfonylacetyl]-3-fluoropyrrolidine-3-carboxylic acid (CID 119259327) is 1-[2-(4-chlorophenyl)sulfonylacetyl]-3-fluoropyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[2-(4-chlorophenyl)sulfonylacetyl]-3-fluoropyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[2-(4-chlorophenyl)sulfonylacetyl]-3-fluoropyrrolidine-3-carboxylic acid is O=C(CS(=O)(=O)c1ccc(Cl)cc1)N1CCC(F)(C(=O)O)C1.
What is the InChIKey of 1-[2-(4-chlorophenyl)sulfonylacetyl]-3-fluoropyrrolidine-3-carboxylic acid?
The InChIKey is CABNURKZLUQNAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClFNO5S/c14-9-1-3-10(4-2-9)22(20,21)7-11(17)16-6-5-13(15,8-16)12(18)19/h1-4H,5-8H2,(H,18,19).
What are the key properties of 1-[2-(4-chlorophenyl)sulfonylacetyl]-3-fluoropyrrolidine-3-carboxylic acid?
1-[2-(4-chlorophenyl)sulfonylacetyl]-3-fluoropyrrolidine-3-carboxylic acid has a molecular weight of 349.77 g/mol, XLogP of 1.14, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-chlorophenyl)sulfonylacetyl]-3-fluoropyrrolidine-3-carboxylic acid is sourced from PubChem (CID 119259327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).