methyl 2-(3,5-dimethylpiperidin-1-yl)sulfonylacetate

C10H19NO4S — CID 18723286

IUPACmethyl 2-(3,5-dimethylpiperidin-1-yl)sulfonylacetate
SMILESCOC(=O)CS(=O)(=O)N1CC(C)CC(C)C1
InChIInChI=1S/C10H19NO4S/c1-8-4-9(2)6-11(5-8)16(13,14)7-10(12)15-3/h8-9H,4-7H2,1-3H3
InChIKeyKBTSPBBJGDXOEF-UHFFFAOYSA-N
MW249.33 g/mol
LogP0.47
Rot. Bonds3

About methyl 2-(3,5-dimethylpiperidin-1-yl)sulfonylacetate

methyl 2-(3,5-dimethylpiperidin-1-yl)sulfonylacetate (PubChem CID 18723286) has the molecular formula C10H19NO4S and a molecular weight of 249.33 g/mol. Its IUPAC name is methyl 2-(3,5-dimethylpiperidin-1-yl)sulfonylacetate.

Molecular Properties

Compound Namemethyl 2-(3,5-dimethylpiperidin-1-yl)sulfonylacetate
PubChem CID18723286
Molecular FormulaC10H19NO4S
Molecular Weight249.33 g/mol
Exact Mass249.10
IUPAC Namemethyl 2-(3,5-dimethylpiperidin-1-yl)sulfonylacetate
SMILESCOC(=O)CS(=O)(=O)N1CC(C)CC(C)C1
InChIInChI=1S/C10H19NO4S/c1-8-4-9(2)6-11(5-8)16(13,14)7-10(12)15-3/h8-9H,4-7H2,1-3H3
InChIKeyKBTSPBBJGDXOEF-UHFFFAOYSA-N
XLogP0.47
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.33
LogP ≤ 50.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(3,5-dimethylpiperidin-1-yl)sulfonylacetate?
The IUPAC name of methyl 2-(3,5-dimethylpiperidin-1-yl)sulfonylacetate (CID 18723286) is methyl 2-(3,5-dimethylpiperidin-1-yl)sulfonylacetate.
What is the SMILES notation for methyl 2-(3,5-dimethylpiperidin-1-yl)sulfonylacetate?
The canonical SMILES for methyl 2-(3,5-dimethylpiperidin-1-yl)sulfonylacetate is COC(=O)CS(=O)(=O)N1CC(C)CC(C)C1.
What is the InChIKey of methyl 2-(3,5-dimethylpiperidin-1-yl)sulfonylacetate?
The InChIKey is KBTSPBBJGDXOEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NO4S/c1-8-4-9(2)6-11(5-8)16(13,14)7-10(12)15-3/h8-9H,4-7H2,1-3H3.
What are the key properties of methyl 2-(3,5-dimethylpiperidin-1-yl)sulfonylacetate?
methyl 2-(3,5-dimethylpiperidin-1-yl)sulfonylacetate has a molecular weight of 249.33 g/mol, XLogP of 0.47, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3,5-dimethylpiperidin-1-yl)sulfonylacetate is sourced from PubChem (CID 18723286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).