ethyl 2-[3-(methylaminomethyl)piperidin-1-yl]sulfonylacetate

C11H22N2O4S — CID 54952683

IUPACethyl 2-[3-(methylaminomethyl)piperidin-1-yl]sulfonylacetate
SMILESCCOC(=O)CS(=O)(=O)N1CCCC(CNC)C1
InChIInChI=1S/C11H22N2O4S/c1-3-17-11(14)9-18(15,16)13-6-4-5-10(8-13)7-12-2/h10,12H,3-9H2,1-2H3
InChIKeyPFGQZVAIPXZPKI-UHFFFAOYSA-N
MW278.37 g/mol
LogP-0.19
Rot. Bonds6

About ethyl 2-[3-(methylaminomethyl)piperidin-1-yl]sulfonylacetate

ethyl 2-[3-(methylaminomethyl)piperidin-1-yl]sulfonylacetate (PubChem CID 54952683) has the molecular formula C11H22N2O4S and a molecular weight of 278.37 g/mol. Its IUPAC name is ethyl 2-[3-(methylaminomethyl)piperidin-1-yl]sulfonylacetate.

Molecular Properties

Compound Nameethyl 2-[3-(methylaminomethyl)piperidin-1-yl]sulfonylacetate
PubChem CID54952683
Molecular FormulaC11H22N2O4S
Molecular Weight278.37 g/mol
Exact Mass278.13
IUPAC Nameethyl 2-[3-(methylaminomethyl)piperidin-1-yl]sulfonylacetate
SMILESCCOC(=O)CS(=O)(=O)N1CCCC(CNC)C1
InChIInChI=1S/C11H22N2O4S/c1-3-17-11(14)9-18(15,16)13-6-4-5-10(8-13)7-12-2/h10,12H,3-9H2,1-2H3
InChIKeyPFGQZVAIPXZPKI-UHFFFAOYSA-N
XLogP-0.19
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.37
LogP ≤ 5-0.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-(methylaminomethyl)piperidin-1-yl]sulfonylacetate?
The IUPAC name of ethyl 2-[3-(methylaminomethyl)piperidin-1-yl]sulfonylacetate (CID 54952683) is ethyl 2-[3-(methylaminomethyl)piperidin-1-yl]sulfonylacetate.
What is the SMILES notation for ethyl 2-[3-(methylaminomethyl)piperidin-1-yl]sulfonylacetate?
The canonical SMILES for ethyl 2-[3-(methylaminomethyl)piperidin-1-yl]sulfonylacetate is CCOC(=O)CS(=O)(=O)N1CCCC(CNC)C1.
What is the InChIKey of ethyl 2-[3-(methylaminomethyl)piperidin-1-yl]sulfonylacetate?
The InChIKey is PFGQZVAIPXZPKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N2O4S/c1-3-17-11(14)9-18(15,16)13-6-4-5-10(8-13)7-12-2/h10,12H,3-9H2,1-2H3.
What are the key properties of ethyl 2-[3-(methylaminomethyl)piperidin-1-yl]sulfonylacetate?
ethyl 2-[3-(methylaminomethyl)piperidin-1-yl]sulfonylacetate has a molecular weight of 278.37 g/mol, XLogP of -0.19, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-(methylaminomethyl)piperidin-1-yl]sulfonylacetate is sourced from PubChem (CID 54952683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).