1-[2-(2-hydroxypropyl)piperidin-1-yl]-2-methylsulfonylpropan-1-one

C12H23NO4S — CID 104520556

IUPAC1-[2-(2-hydroxypropyl)piperidin-1-yl]-2-methylsulfonylpropan-1-one
SMILESCC(O)CC1CCCCN1C(=O)C(C)S(C)(=O)=O
InChIInChI=1S/C12H23NO4S/c1-9(14)8-11-6-4-5-7-13(11)12(15)10(2)18(3,16)17/h9-11,14H,4-8H2,1-3H3
InChIKeyUVQFQJRZXCLKDH-UHFFFAOYSA-N
MW277.39 g/mol
LogP0.57
Rot. Bonds4

About 1-[2-(2-hydroxypropyl)piperidin-1-yl]-2-methylsulfonylpropan-1-one

1-[2-(2-hydroxypropyl)piperidin-1-yl]-2-methylsulfonylpropan-1-one (PubChem CID 104520556) has the molecular formula C12H23NO4S and a molecular weight of 277.39 g/mol. Its IUPAC name is 1-[2-(2-hydroxypropyl)piperidin-1-yl]-2-methylsulfonylpropan-1-one.

Molecular Properties

Compound Name1-[2-(2-hydroxypropyl)piperidin-1-yl]-2-methylsulfonylpropan-1-one
PubChem CID104520556
Molecular FormulaC12H23NO4S
Molecular Weight277.39 g/mol
Exact Mass277.13
IUPAC Name1-[2-(2-hydroxypropyl)piperidin-1-yl]-2-methylsulfonylpropan-1-one
SMILESCC(O)CC1CCCCN1C(=O)C(C)S(C)(=O)=O
InChIInChI=1S/C12H23NO4S/c1-9(14)8-11-6-4-5-7-13(11)12(15)10(2)18(3,16)17/h9-11,14H,4-8H2,1-3H3
InChIKeyUVQFQJRZXCLKDH-UHFFFAOYSA-N
XLogP0.57
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.39
LogP ≤ 50.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-(2-hydroxypropyl)piperidin-1-yl]-2-methylpropan-1-one
CID 79549260
1-[2-(2-hydroxypropyl)piperidin-1-yl]-2-methylsulfonylethanone
CID 79548822
1-[2-(2-hydroxypropyl)azepan-1-yl]-2-methyl-2-methylsulfonylpropan-1-one
CID 79560520
1-[2-(2-hydroxypropyl)piperidin-1-yl]propan-1-one
CID 79548971
(2R)-1-(2-methylsulfonylpropanoyl)piperidine-2-carboxylic acid
CID 103953818
1-[2-(1-aminoethyl)piperidin-1-yl]-2-methylsulfonylpropan-1-one
CID 112701185
cyclobutyl-[2-(2-hydroxypropyl)pyrrolidin-1-yl]methanone
CID 79546457
1-(1-methylsulfonylazepan-2-yl)propan-2-ol
CID 79559855
N-ethyl-2-(2-hydroxypropyl)-N-methylazepane-1-carboxamide
CID 79559941
(2S)-1-[(2S)-2-[(3,5-dimethylpyrazol-1-yl)methyl]piperidin-1-yl]-2-methylsulfonylpropan-1-one
CID 95602974
[2-(2-hydroxypropyl)piperidin-1-yl]-(4-methylpiperidin-1-yl)methanone
CID 79536980
1-[2-(2-hydroxypropyl)azepan-1-yl]-4-methylpentan-1-one
CID 79560929

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-hydroxypropyl)piperidin-1-yl]-2-methylsulfonylpropan-1-one?
The IUPAC name of 1-[2-(2-hydroxypropyl)piperidin-1-yl]-2-methylsulfonylpropan-1-one (CID 104520556) is 1-[2-(2-hydroxypropyl)piperidin-1-yl]-2-methylsulfonylpropan-1-one.
What is the SMILES notation for 1-[2-(2-hydroxypropyl)piperidin-1-yl]-2-methylsulfonylpropan-1-one?
The canonical SMILES for 1-[2-(2-hydroxypropyl)piperidin-1-yl]-2-methylsulfonylpropan-1-one is CC(O)CC1CCCCN1C(=O)C(C)S(C)(=O)=O.
What is the InChIKey of 1-[2-(2-hydroxypropyl)piperidin-1-yl]-2-methylsulfonylpropan-1-one?
The InChIKey is UVQFQJRZXCLKDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO4S/c1-9(14)8-11-6-4-5-7-13(11)12(15)10(2)18(3,16)17/h9-11,14H,4-8H2,1-3H3.
What are the key properties of 1-[2-(2-hydroxypropyl)piperidin-1-yl]-2-methylsulfonylpropan-1-one?
1-[2-(2-hydroxypropyl)piperidin-1-yl]-2-methylsulfonylpropan-1-one has a molecular weight of 277.39 g/mol, XLogP of 0.57, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-hydroxypropyl)piperidin-1-yl]-2-methylsulfonylpropan-1-one is sourced from PubChem (CID 104520556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).