(3S)-3-(2-fluoro-4-methylsulfonylphenoxy)-1-piperidin-4-ylpyrrolidin-2-one

C16H21FN2O4S — CID 66800363

IUPAC(3S)-3-(2-fluoro-4-methylsulfonylphenoxy)-1-piperidin-4-ylpyrrolidin-2-one
SMILESCS(=O)(=O)c1ccc(O[C@H]2CCN(C3CCNCC3)C2=O)c(F)c1
InChIInChI=1S/C16H21FN2O4S/c1-24(21,22)12-2-3-14(13(17)10-12)23-15-6-9-19(16(15)20)11-4-7-18-8-5-11/h2-3,10-11,15,18H,4-9H2,1H3/t15-/m0/s1
InChIKeyRVIXPDSOQYKQCQ-HNNXBMFYSA-N
MW356.42 g/mol
LogP0.96
Rot. Bonds4

About (3S)-3-(2-fluoro-4-methylsulfonylphenoxy)-1-piperidin-4-ylpyrrolidin-2-one

(3S)-3-(2-fluoro-4-methylsulfonylphenoxy)-1-piperidin-4-ylpyrrolidin-2-one (PubChem CID 66800363) has the molecular formula C16H21FN2O4S and a molecular weight of 356.42 g/mol. Its IUPAC name is (3S)-3-(2-fluoro-4-methylsulfonylphenoxy)-1-piperidin-4-ylpyrrolidin-2-one.

Molecular Properties

Compound Name(3S)-3-(2-fluoro-4-methylsulfonylphenoxy)-1-piperidin-4-ylpyrrolidin-2-one
PubChem CID66800363
Molecular FormulaC16H21FN2O4S
Molecular Weight356.42 g/mol
Exact Mass356.12
IUPAC Name(3S)-3-(2-fluoro-4-methylsulfonylphenoxy)-1-piperidin-4-ylpyrrolidin-2-one
SMILESCS(=O)(=O)c1ccc(O[C@H]2CCN(C3CCNCC3)C2=O)c(F)c1
InChIInChI=1S/C16H21FN2O4S/c1-24(21,22)12-2-3-14(13(17)10-12)23-15-6-9-19(16(15)20)11-4-7-18-8-5-11/h2-3,10-11,15,18H,4-9H2,1H3/t15-/m0/s1
InChIKeyRVIXPDSOQYKQCQ-HNNXBMFYSA-N
XLogP0.96
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.42
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-(2-fluoro-4-methylsulfonylphenoxy)-1-piperidin-4-ylpyrrolidin-2-one?
The IUPAC name of (3S)-3-(2-fluoro-4-methylsulfonylphenoxy)-1-piperidin-4-ylpyrrolidin-2-one (CID 66800363) is (3S)-3-(2-fluoro-4-methylsulfonylphenoxy)-1-piperidin-4-ylpyrrolidin-2-one.
What is the SMILES notation for (3S)-3-(2-fluoro-4-methylsulfonylphenoxy)-1-piperidin-4-ylpyrrolidin-2-one?
The canonical SMILES for (3S)-3-(2-fluoro-4-methylsulfonylphenoxy)-1-piperidin-4-ylpyrrolidin-2-one is CS(=O)(=O)c1ccc(O[C@H]2CCN(C3CCNCC3)C2=O)c(F)c1.
What is the InChIKey of (3S)-3-(2-fluoro-4-methylsulfonylphenoxy)-1-piperidin-4-ylpyrrolidin-2-one?
The InChIKey is RVIXPDSOQYKQCQ-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H21FN2O4S/c1-24(21,22)12-2-3-14(13(17)10-12)23-15-6-9-19(16(15)20)11-4-7-18-8-5-11/h2-3,10-11,15,18H,4-9H2,1H3/t15-/m0/s1.
What are the key properties of (3S)-3-(2-fluoro-4-methylsulfonylphenoxy)-1-piperidin-4-ylpyrrolidin-2-one?
(3S)-3-(2-fluoro-4-methylsulfonylphenoxy)-1-piperidin-4-ylpyrrolidin-2-one has a molecular weight of 356.42 g/mol, XLogP of 0.96, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(2-fluoro-4-methylsulfonylphenoxy)-1-piperidin-4-ylpyrrolidin-2-one is sourced from PubChem (CID 66800363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).