4-[3-(2-fluoro-4-methylsulfonylphenoxy)-2-oxopyrrolidin-1-yl]piperidine-1-carboxylic acid

C17H21FN2O6S — CID 66800539

IUPAC4-[3-(2-fluoro-4-methylsulfonylphenoxy)-2-oxopyrrolidin-1-yl]piperidine-1-carboxylic acid
SMILESCS(=O)(=O)c1ccc(OC2CCN(C3CCN(C(=O)O)CC3)C2=O)c(F)c1
InChIInChI=1S/C17H21FN2O6S/c1-27(24,25)12-2-3-14(13(18)10-12)26-15-6-9-20(16(15)21)11-4-7-19(8-5-11)17(22)23/h2-3,10-11,15H,4-9H2,1H3,(H,22,23)
InChIKeyKYCSZTDSUULYLZ-UHFFFAOYSA-N
MW400.43 g/mol
LogP1.35
Rot. Bonds4

About 4-[3-(2-fluoro-4-methylsulfonylphenoxy)-2-oxopyrrolidin-1-yl]piperidine-1-carboxylic acid

4-[3-(2-fluoro-4-methylsulfonylphenoxy)-2-oxopyrrolidin-1-yl]piperidine-1-carboxylic acid (PubChem CID 66800539) has the molecular formula C17H21FN2O6S and a molecular weight of 400.43 g/mol. Its IUPAC name is 4-[3-(2-fluoro-4-methylsulfonylphenoxy)-2-oxopyrrolidin-1-yl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[3-(2-fluoro-4-methylsulfonylphenoxy)-2-oxopyrrolidin-1-yl]piperidine-1-carboxylic acid
PubChem CID66800539
Molecular FormulaC17H21FN2O6S
Molecular Weight400.43 g/mol
Exact Mass400.11
IUPAC Name4-[3-(2-fluoro-4-methylsulfonylphenoxy)-2-oxopyrrolidin-1-yl]piperidine-1-carboxylic acid
SMILESCS(=O)(=O)c1ccc(OC2CCN(C3CCN(C(=O)O)CC3)C2=O)c(F)c1
InChIInChI=1S/C17H21FN2O6S/c1-27(24,25)12-2-3-14(13(18)10-12)26-15-6-9-20(16(15)21)11-4-7-19(8-5-11)17(22)23/h2-3,10-11,15H,4-9H2,1H3,(H,22,23)
InChIKeyKYCSZTDSUULYLZ-UHFFFAOYSA-N
XLogP1.35
TPSA104.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.43
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(2-fluoro-4-methylsulfonylphenoxy)-2-oxopyrrolidin-1-yl]piperidine-1-carboxylic acid?
The IUPAC name of 4-[3-(2-fluoro-4-methylsulfonylphenoxy)-2-oxopyrrolidin-1-yl]piperidine-1-carboxylic acid (CID 66800539) is 4-[3-(2-fluoro-4-methylsulfonylphenoxy)-2-oxopyrrolidin-1-yl]piperidine-1-carboxylic acid.
What is the SMILES notation for 4-[3-(2-fluoro-4-methylsulfonylphenoxy)-2-oxopyrrolidin-1-yl]piperidine-1-carboxylic acid?
The canonical SMILES for 4-[3-(2-fluoro-4-methylsulfonylphenoxy)-2-oxopyrrolidin-1-yl]piperidine-1-carboxylic acid is CS(=O)(=O)c1ccc(OC2CCN(C3CCN(C(=O)O)CC3)C2=O)c(F)c1.
What is the InChIKey of 4-[3-(2-fluoro-4-methylsulfonylphenoxy)-2-oxopyrrolidin-1-yl]piperidine-1-carboxylic acid?
The InChIKey is KYCSZTDSUULYLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21FN2O6S/c1-27(24,25)12-2-3-14(13(18)10-12)26-15-6-9-20(16(15)21)11-4-7-19(8-5-11)17(22)23/h2-3,10-11,15H,4-9H2,1H3,(H,22,23).
What are the key properties of 4-[3-(2-fluoro-4-methylsulfonylphenoxy)-2-oxopyrrolidin-1-yl]piperidine-1-carboxylic acid?
4-[3-(2-fluoro-4-methylsulfonylphenoxy)-2-oxopyrrolidin-1-yl]piperidine-1-carboxylic acid has a molecular weight of 400.43 g/mol, XLogP of 1.35, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2-fluoro-4-methylsulfonylphenoxy)-2-oxopyrrolidin-1-yl]piperidine-1-carboxylic acid is sourced from PubChem (CID 66800539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).