(3R)-1-(2,2-dimethylpropyl)-3-(4-methylsulfonylphenoxy)piperidin-2-one

C17H25NO4S — CID 129358734

IUPAC(3R)-1-(2,2-dimethylpropyl)-3-(4-methylsulfonylphenoxy)piperidin-2-one
SMILESCC(C)(C)CN1CCC[C@@H](Oc2ccc(S(C)(=O)=O)cc2)C1=O
InChIInChI=1S/C17H25NO4S/c1-17(2,3)12-18-11-5-6-15(16(18)19)22-13-7-9-14(10-8-13)23(4,20)21/h7-10,15H,5-6,11-12H2,1-4H3/t15-/m1/s1
InChIKeyTWBQZCLKKKEKDS-OAHLLOKOSA-N
MW339.46 g/mol
LogP2.51
Rot. Bonds4

About (3R)-1-(2,2-dimethylpropyl)-3-(4-methylsulfonylphenoxy)piperidin-2-one

(3R)-1-(2,2-dimethylpropyl)-3-(4-methylsulfonylphenoxy)piperidin-2-one (PubChem CID 129358734) has the molecular formula C17H25NO4S and a molecular weight of 339.46 g/mol. Its IUPAC name is (3R)-1-(2,2-dimethylpropyl)-3-(4-methylsulfonylphenoxy)piperidin-2-one.

Molecular Properties

Compound Name(3R)-1-(2,2-dimethylpropyl)-3-(4-methylsulfonylphenoxy)piperidin-2-one
PubChem CID129358734
Molecular FormulaC17H25NO4S
Molecular Weight339.46 g/mol
Exact Mass339.15
IUPAC Name(3R)-1-(2,2-dimethylpropyl)-3-(4-methylsulfonylphenoxy)piperidin-2-one
SMILESCC(C)(C)CN1CCC[C@@H](Oc2ccc(S(C)(=O)=O)cc2)C1=O
InChIInChI=1S/C17H25NO4S/c1-17(2,3)12-18-11-5-6-15(16(18)19)22-13-7-9-14(10-8-13)23(4,20)21/h7-10,15H,5-6,11-12H2,1-4H3/t15-/m1/s1
InChIKeyTWBQZCLKKKEKDS-OAHLLOKOSA-N
XLogP2.51
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.46
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-methylphenyl)-3-(4-methylsulfonylphenoxy)pyrrolidin-2-one
CID 122137382
4-(1-methyl-2-oxopyrrolidin-3-yl)oxybenzenesulfonamide
CID 82911782
4-(4-methylsulfonylphenoxy)piperidine-1-carboxamide
CID 71166636
4-(4-methylsulfonylphenoxy)cyclohexan-1-amine
CID 55115555
4-[4-(4-methylsulfonylphenoxy)cyclohexyl]oxy-1-propan-2-ylsulfonylpiperidine
CID 67448980
N-methyl-2-(4-methylsulfonylphenoxy)cyclohexan-1-amine
CID 102634672
1-[(2-methylpropan-2-yl)oxy]-4-methylsulfonylbenzene
CID 70933188
2-ethyl-2-methyl-3-(4-methylsulfonylphenoxy)cyclobutan-1-one
CID 66367245
[1-(4-methylsulfonylphenyl)sulfonylpyrrolidin-2-yl]methanamine;hydrochloride
CID 119988752
2,2-dimethyl-3-(4-methylsulfonylphenoxy)cyclobutan-1-one
CID 66367458
tert-butyl (3R,4S)-3-fluoro-4-(4-methylsulfonylphenoxy)piperidine-1-carboxylate
CID 178170937
3-tert-butyl-5-[4-[4-(4-methylsulfonylphenoxy)cyclohexyl]oxypiperidin-1-yl]-1,2,4-oxadiazole
CID 67457434

Frequently Asked Questions

What is the IUPAC name of (3R)-1-(2,2-dimethylpropyl)-3-(4-methylsulfonylphenoxy)piperidin-2-one?
The IUPAC name of (3R)-1-(2,2-dimethylpropyl)-3-(4-methylsulfonylphenoxy)piperidin-2-one (CID 129358734) is (3R)-1-(2,2-dimethylpropyl)-3-(4-methylsulfonylphenoxy)piperidin-2-one.
What is the SMILES notation for (3R)-1-(2,2-dimethylpropyl)-3-(4-methylsulfonylphenoxy)piperidin-2-one?
The canonical SMILES for (3R)-1-(2,2-dimethylpropyl)-3-(4-methylsulfonylphenoxy)piperidin-2-one is CC(C)(C)CN1CCC[C@@H](Oc2ccc(S(C)(=O)=O)cc2)C1=O.
What is the InChIKey of (3R)-1-(2,2-dimethylpropyl)-3-(4-methylsulfonylphenoxy)piperidin-2-one?
The InChIKey is TWBQZCLKKKEKDS-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H25NO4S/c1-17(2,3)12-18-11-5-6-15(16(18)19)22-13-7-9-14(10-8-13)23(4,20)21/h7-10,15H,5-6,11-12H2,1-4H3/t15-/m1/s1.
What are the key properties of (3R)-1-(2,2-dimethylpropyl)-3-(4-methylsulfonylphenoxy)piperidin-2-one?
(3R)-1-(2,2-dimethylpropyl)-3-(4-methylsulfonylphenoxy)piperidin-2-one has a molecular weight of 339.46 g/mol, XLogP of 2.51, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-(2,2-dimethylpropyl)-3-(4-methylsulfonylphenoxy)piperidin-2-one is sourced from PubChem (CID 129358734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).