methyl 2-(1-methylsulfonylpiperidin-4-yl)acetate

C9H17NO4S — CID 130277860

IUPACmethyl 2-(1-methylsulfonylpiperidin-4-yl)acetate
SMILESCOC(=O)CC1CCN(S(C)(=O)=O)CC1
InChIInChI=1S/C9H17NO4S/c1-14-9(11)7-8-3-5-10(6-4-8)15(2,12)13/h8H,3-7H2,1-2H3
InChIKeyARCYHRJLXKHXQJ-UHFFFAOYSA-N
MW235.30 g/mol
LogP0.22
Rot. Bonds3

About methyl 2-(1-methylsulfonylpiperidin-4-yl)acetate

methyl 2-(1-methylsulfonylpiperidin-4-yl)acetate (PubChem CID 130277860) has the molecular formula C9H17NO4S and a molecular weight of 235.30 g/mol. Its IUPAC name is methyl 2-(1-methylsulfonylpiperidin-4-yl)acetate.

Molecular Properties

Compound Namemethyl 2-(1-methylsulfonylpiperidin-4-yl)acetate
PubChem CID130277860
Molecular FormulaC9H17NO4S
Molecular Weight235.30 g/mol
Exact Mass235.09
IUPAC Namemethyl 2-(1-methylsulfonylpiperidin-4-yl)acetate
SMILESCOC(=O)CC1CCN(S(C)(=O)=O)CC1
InChIInChI=1S/C9H17NO4S/c1-14-9(11)7-8-3-5-10(6-4-8)15(2,12)13/h8H,3-7H2,1-2H3
InChIKeyARCYHRJLXKHXQJ-UHFFFAOYSA-N
XLogP0.22
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.30
LogP ≤ 50.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(1-methylsulfonylpiperidin-4-yl)acetate?
The IUPAC name of methyl 2-(1-methylsulfonylpiperidin-4-yl)acetate (CID 130277860) is methyl 2-(1-methylsulfonylpiperidin-4-yl)acetate.
What is the SMILES notation for methyl 2-(1-methylsulfonylpiperidin-4-yl)acetate?
The canonical SMILES for methyl 2-(1-methylsulfonylpiperidin-4-yl)acetate is COC(=O)CC1CCN(S(C)(=O)=O)CC1.
What is the InChIKey of methyl 2-(1-methylsulfonylpiperidin-4-yl)acetate?
The InChIKey is ARCYHRJLXKHXQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO4S/c1-14-9(11)7-8-3-5-10(6-4-8)15(2,12)13/h8H,3-7H2,1-2H3.
What are the key properties of methyl 2-(1-methylsulfonylpiperidin-4-yl)acetate?
methyl 2-(1-methylsulfonylpiperidin-4-yl)acetate has a molecular weight of 235.30 g/mol, XLogP of 0.22, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(1-methylsulfonylpiperidin-4-yl)acetate is sourced from PubChem (CID 130277860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).