1-[2-(oxolan-2-ylmethylsulfonyl)acetyl]piperidin-4-one

C12H19NO5S — CID 113356585

IUPAC1-[2-(oxolan-2-ylmethylsulfonyl)acetyl]piperidin-4-one
SMILESO=C1CCN(C(=O)CS(=O)(=O)CC2CCCO2)CC1
InChIInChI=1S/C12H19NO5S/c14-10-3-5-13(6-4-10)12(15)9-19(16,17)8-11-2-1-7-18-11/h11H,1-9H2
InChIKeyNXXXJSZLWWWERS-UHFFFAOYSA-N
MW289.35 g/mol
LogP-0.23
Rot. Bonds4

About 1-[2-(oxolan-2-ylmethylsulfonyl)acetyl]piperidin-4-one

1-[2-(oxolan-2-ylmethylsulfonyl)acetyl]piperidin-4-one (PubChem CID 113356585) has the molecular formula C12H19NO5S and a molecular weight of 289.35 g/mol. Its IUPAC name is 1-[2-(oxolan-2-ylmethylsulfonyl)acetyl]piperidin-4-one.

Molecular Properties

Compound Name1-[2-(oxolan-2-ylmethylsulfonyl)acetyl]piperidin-4-one
PubChem CID113356585
Molecular FormulaC12H19NO5S
Molecular Weight289.35 g/mol
Exact Mass289.10
IUPAC Name1-[2-(oxolan-2-ylmethylsulfonyl)acetyl]piperidin-4-one
SMILESO=C1CCN(C(=O)CS(=O)(=O)CC2CCCO2)CC1
InChIInChI=1S/C12H19NO5S/c14-10-3-5-13(6-4-10)12(15)9-19(16,17)8-11-2-1-7-18-11/h11H,1-9H2
InChIKeyNXXXJSZLWWWERS-UHFFFAOYSA-N
XLogP-0.23
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.35
LogP ≤ 5-0.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-(oxan-4-ylsulfonyl)acetyl]piperidin-4-one
CID 64636788
1-[2-(2-ethyl-1,4-oxazepan-4-yl)acetyl]piperidin-4-one
CID 114218586
1-(4-chlorophenyl)-2-(oxolan-2-ylmethylsulfonyl)ethanone
CID 106497088
1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-2-[[(2S)-oxolan-2-yl]methylsulfonyl]ethanone
CID 94048261
1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-2-[[(2R)-oxolan-2-yl]methylsulfonyl]ethanone
CID 94048263
2-(oxolan-2-ylmethylsulfonyl)-1-(2,4,6-trimethylphenyl)ethanone
CID 106497039
1-[2-(oxolan-2-yl)acetyl]-1,4-diazepan-5-one
CID 62045065
2-(oxan-2-ylmethylsulfonyl)ethanol
CID 71857024
1-[4-(oxolan-2-ylmethyl)piperazin-1-yl]-2-(3-phenylpropylsulfonyl)ethanone
CID 55689796
1-(2-bromophenyl)-2-(oxolan-2-ylmethylsulfonyl)ethanone
CID 106497076
methyl 2-[2-oxo-2-(4-oxopiperidin-1-yl)ethyl]sulfonylacetate
CID 64636534
N-[(3S)-2-oxoazepan-3-yl]-2-[[(2R)-oxolan-2-yl]methylsulfonyl]acetamide
CID 95126849

Frequently Asked Questions

What is the IUPAC name of 1-[2-(oxolan-2-ylmethylsulfonyl)acetyl]piperidin-4-one?
The IUPAC name of 1-[2-(oxolan-2-ylmethylsulfonyl)acetyl]piperidin-4-one (CID 113356585) is 1-[2-(oxolan-2-ylmethylsulfonyl)acetyl]piperidin-4-one.
What is the SMILES notation for 1-[2-(oxolan-2-ylmethylsulfonyl)acetyl]piperidin-4-one?
The canonical SMILES for 1-[2-(oxolan-2-ylmethylsulfonyl)acetyl]piperidin-4-one is O=C1CCN(C(=O)CS(=O)(=O)CC2CCCO2)CC1.
What is the InChIKey of 1-[2-(oxolan-2-ylmethylsulfonyl)acetyl]piperidin-4-one?
The InChIKey is NXXXJSZLWWWERS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO5S/c14-10-3-5-13(6-4-10)12(15)9-19(16,17)8-11-2-1-7-18-11/h11H,1-9H2.
What are the key properties of 1-[2-(oxolan-2-ylmethylsulfonyl)acetyl]piperidin-4-one?
1-[2-(oxolan-2-ylmethylsulfonyl)acetyl]piperidin-4-one has a molecular weight of 289.35 g/mol, XLogP of -0.23, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(oxolan-2-ylmethylsulfonyl)acetyl]piperidin-4-one is sourced from PubChem (CID 113356585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).