1-[3-(hydroxymethyl)piperidin-1-yl]-3-methylsulfonylpropan-1-one

C10H19NO4S — CID 43430926

IUPAC1-[3-(hydroxymethyl)piperidin-1-yl]-3-methylsulfonylpropan-1-one
SMILESCS(=O)(=O)CCC(=O)N1CCCC(CO)C1
InChIInChI=1S/C10H19NO4S/c1-16(14,15)6-4-10(13)11-5-2-3-9(7-11)8-12/h9,12H,2-8H2,1H3
InChIKeyNZEYPAZGGOUPKJ-UHFFFAOYSA-N
MW249.33 g/mol
LogP-0.35
Rot. Bonds4

About 1-[3-(hydroxymethyl)piperidin-1-yl]-3-methylsulfonylpropan-1-one

1-[3-(hydroxymethyl)piperidin-1-yl]-3-methylsulfonylpropan-1-one (PubChem CID 43430926) has the molecular formula C10H19NO4S and a molecular weight of 249.33 g/mol. Its IUPAC name is 1-[3-(hydroxymethyl)piperidin-1-yl]-3-methylsulfonylpropan-1-one.

Molecular Properties

Compound Name1-[3-(hydroxymethyl)piperidin-1-yl]-3-methylsulfonylpropan-1-one
PubChem CID43430926
Molecular FormulaC10H19NO4S
Molecular Weight249.33 g/mol
Exact Mass249.10
IUPAC Name1-[3-(hydroxymethyl)piperidin-1-yl]-3-methylsulfonylpropan-1-one
SMILESCS(=O)(=O)CCC(=O)N1CCCC(CO)C1
InChIInChI=1S/C10H19NO4S/c1-16(14,15)6-4-10(13)11-5-2-3-9(7-11)8-12/h9,12H,2-8H2,1H3
InChIKeyNZEYPAZGGOUPKJ-UHFFFAOYSA-N
XLogP-0.35
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.33
LogP ≤ 5-0.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(hydroxymethyl)piperidin-1-yl]-3-methylsulfonylpropan-1-one?
The IUPAC name of 1-[3-(hydroxymethyl)piperidin-1-yl]-3-methylsulfonylpropan-1-one (CID 43430926) is 1-[3-(hydroxymethyl)piperidin-1-yl]-3-methylsulfonylpropan-1-one.
What is the SMILES notation for 1-[3-(hydroxymethyl)piperidin-1-yl]-3-methylsulfonylpropan-1-one?
The canonical SMILES for 1-[3-(hydroxymethyl)piperidin-1-yl]-3-methylsulfonylpropan-1-one is CS(=O)(=O)CCC(=O)N1CCCC(CO)C1.
What is the InChIKey of 1-[3-(hydroxymethyl)piperidin-1-yl]-3-methylsulfonylpropan-1-one?
The InChIKey is NZEYPAZGGOUPKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NO4S/c1-16(14,15)6-4-10(13)11-5-2-3-9(7-11)8-12/h9,12H,2-8H2,1H3.
What are the key properties of 1-[3-(hydroxymethyl)piperidin-1-yl]-3-methylsulfonylpropan-1-one?
1-[3-(hydroxymethyl)piperidin-1-yl]-3-methylsulfonylpropan-1-one has a molecular weight of 249.33 g/mol, XLogP of -0.35, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(hydroxymethyl)piperidin-1-yl]-3-methylsulfonylpropan-1-one is sourced from PubChem (CID 43430926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).