1-[(3R)-3-(2-fluoro-4-methylsulfonylphenoxy)piperidin-4-yl]pyrrolidin-2-one

C16H21FN2O4S — CID 66800364

IUPAC1-[(3R)-3-(2-fluoro-4-methylsulfonylphenoxy)piperidin-4-yl]pyrrolidin-2-one
SMILESCS(=O)(=O)c1ccc(O[C@@H]2CNCCC2N2CCCC2=O)c(F)c1
InChIInChI=1S/C16H21FN2O4S/c1-24(21,22)11-4-5-14(12(17)9-11)23-15-10-18-7-6-13(15)19-8-2-3-16(19)20/h4-5,9,13,15,18H,2-3,6-8,10H2,1H3/t13?,15-/m1/s1
InChIKeyYFXJNLUUIRCIJL-AWKYBWMHSA-N
MW356.42 g/mol
LogP0.96
Rot. Bonds4

About 1-[(3R)-3-(2-fluoro-4-methylsulfonylphenoxy)piperidin-4-yl]pyrrolidin-2-one

1-[(3R)-3-(2-fluoro-4-methylsulfonylphenoxy)piperidin-4-yl]pyrrolidin-2-one (PubChem CID 66800364) has the molecular formula C16H21FN2O4S and a molecular weight of 356.42 g/mol. Its IUPAC name is 1-[(3R)-3-(2-fluoro-4-methylsulfonylphenoxy)piperidin-4-yl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[(3R)-3-(2-fluoro-4-methylsulfonylphenoxy)piperidin-4-yl]pyrrolidin-2-one
PubChem CID66800364
Molecular FormulaC16H21FN2O4S
Molecular Weight356.42 g/mol
Exact Mass356.12
IUPAC Name1-[(3R)-3-(2-fluoro-4-methylsulfonylphenoxy)piperidin-4-yl]pyrrolidin-2-one
SMILESCS(=O)(=O)c1ccc(O[C@@H]2CNCCC2N2CCCC2=O)c(F)c1
InChIInChI=1S/C16H21FN2O4S/c1-24(21,22)11-4-5-14(12(17)9-11)23-15-10-18-7-6-13(15)19-8-2-3-16(19)20/h4-5,9,13,15,18H,2-3,6-8,10H2,1H3/t13?,15-/m1/s1
InChIKeyYFXJNLUUIRCIJL-AWKYBWMHSA-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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Related Compounds

(S,E)-1-(3-((4-((2-(aminomethyl)-3-fluoroallyl)oxy)phenyl)sulfonyl)-2-methylpropyl)pyrrolidin-2-one
CID 156362735
(S,E)-1-(1-((4-((2-(aminomethyl)-3-fluoroallyl)oxy)phenyl)sulfonyl) propan-2-yl)piperidin-2-one
CID 156362804
(E)-1-(((4-((2-(aminomethyl)-3-fluoroallyl)oxy)phenyl)sulfonyl) methyl)-5,5-dimethylpyrrolidin-2-one
CID 156362861
(5r,8r)-8-(((4-(((E)-2-(aminomethyl)-3-fluoroallyl)oxy)phenyl)sulfonyl) methyl)-2-isopropyl-2-azaspiro[4.5] decan-1-one
CID 166002223
(E)-1-(4-(((4-((2-(aminomethyl)-3-fluoroallyl)oxy)phenyl)sulfonyl) methyl)piperidin-1-yl)-2-methylpropan-1-one
CID 166002225
N-[3-(2,6-dimethylmorpholin-4-yl)-3-oxopropyl]-4-ethoxybenzenesulfonamide
CID 18108349
(R,E)-1-(3-((4-((2-(aminomethyl)-3-fluoroallyl)oxy)phenyl)sulfonyl)-2-methylpropyl)pyrrolidin-2-one
CID 156362793
1-(4-Ethoxybenzenesulfonyl)-N-[(oxolan-2-YL)methyl]piperidine-4-carboxamide
CID 2988334
1-(1-{[2-(4-Fluorophenoxy)ethyl]sulfonyl}piperidin-4-yl)pyrrolidin-2-one
CID 56862278
5-(2-{[2-(4-Fluorophenoxy)ethyl]amino}ethyl)-1-[2-(methylthio)ethyl]-2-pyrrolidinone
CID 45173822
(S)-3-(2,5-difluoro-4-(methylsulfonyl)phenoxy)-1-(piperidin-4-yl)pyrrolidin-2-one
CID 66800218
1-[(3R)-3-(2,5-difluoro-4-methylsulfonylphenoxy)piperidin-4-yl]pyrrolidin-2-one
CID 66800219

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-(2-fluoro-4-methylsulfonylphenoxy)piperidin-4-yl]pyrrolidin-2-one?
The IUPAC name of 1-[(3R)-3-(2-fluoro-4-methylsulfonylphenoxy)piperidin-4-yl]pyrrolidin-2-one (CID 66800364) is 1-[(3R)-3-(2-fluoro-4-methylsulfonylphenoxy)piperidin-4-yl]pyrrolidin-2-one.
What is the SMILES notation for 1-[(3R)-3-(2-fluoro-4-methylsulfonylphenoxy)piperidin-4-yl]pyrrolidin-2-one?
The canonical SMILES for 1-[(3R)-3-(2-fluoro-4-methylsulfonylphenoxy)piperidin-4-yl]pyrrolidin-2-one is CS(=O)(=O)c1ccc(O[C@@H]2CNCCC2N2CCCC2=O)c(F)c1.
What is the InChIKey of 1-[(3R)-3-(2-fluoro-4-methylsulfonylphenoxy)piperidin-4-yl]pyrrolidin-2-one?
The InChIKey is YFXJNLUUIRCIJL-AWKYBWMHSA-N. The full InChI is InChI=1S/C16H21FN2O4S/c1-24(21,22)11-4-5-14(12(17)9-11)23-15-10-18-7-6-13(15)19-8-2-3-16(19)20/h4-5,9,13,15,18H,2-3,6-8,10H2,1H3/t13?,15-/m1/s1.
What are the key properties of 1-[(3R)-3-(2-fluoro-4-methylsulfonylphenoxy)piperidin-4-yl]pyrrolidin-2-one?
1-[(3R)-3-(2-fluoro-4-methylsulfonylphenoxy)piperidin-4-yl]pyrrolidin-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 1-[(3R)-3-(2-fluoro-4-methylsulfonylphenoxy)piperidin-4-yl]pyrrolidin-2-one is sourced from PubChem (CID 66800364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).