methyl 3-[3-(methylaminomethyl)piperidin-1-yl]sulfonylpropanoate

C11H22N2O4S — CID 54951157

IUPACmethyl 3-[3-(methylaminomethyl)piperidin-1-yl]sulfonylpropanoate
SMILESCNCC1CCCN(S(=O)(=O)CCC(=O)OC)C1
InChIInChI=1S/C11H22N2O4S/c1-12-8-10-4-3-6-13(9-10)18(15,16)7-5-11(14)17-2/h10,12H,3-9H2,1-2H3
InChIKeyBQMMADWBAFRKNE-UHFFFAOYSA-N
MW278.37 g/mol
LogP-0.19
Rot. Bonds6

About methyl 3-[3-(methylaminomethyl)piperidin-1-yl]sulfonylpropanoate

methyl 3-[3-(methylaminomethyl)piperidin-1-yl]sulfonylpropanoate (PubChem CID 54951157) has the molecular formula C11H22N2O4S and a molecular weight of 278.37 g/mol. Its IUPAC name is methyl 3-[3-(methylaminomethyl)piperidin-1-yl]sulfonylpropanoate.

Molecular Properties

Compound Namemethyl 3-[3-(methylaminomethyl)piperidin-1-yl]sulfonylpropanoate
PubChem CID54951157
Molecular FormulaC11H22N2O4S
Molecular Weight278.37 g/mol
Exact Mass278.13
IUPAC Namemethyl 3-[3-(methylaminomethyl)piperidin-1-yl]sulfonylpropanoate
SMILESCNCC1CCCN(S(=O)(=O)CCC(=O)OC)C1
InChIInChI=1S/C11H22N2O4S/c1-12-8-10-4-3-6-13(9-10)18(15,16)7-5-11(14)17-2/h10,12H,3-9H2,1-2H3
InChIKeyBQMMADWBAFRKNE-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 methyl 3-[3-(methylaminomethyl)piperidin-1-yl]sulfonylpropanoate?
The IUPAC name of methyl 3-[3-(methylaminomethyl)piperidin-1-yl]sulfonylpropanoate (CID 54951157) is methyl 3-[3-(methylaminomethyl)piperidin-1-yl]sulfonylpropanoate.
What is the SMILES notation for methyl 3-[3-(methylaminomethyl)piperidin-1-yl]sulfonylpropanoate?
The canonical SMILES for methyl 3-[3-(methylaminomethyl)piperidin-1-yl]sulfonylpropanoate is CNCC1CCCN(S(=O)(=O)CCC(=O)OC)C1.
What is the InChIKey of methyl 3-[3-(methylaminomethyl)piperidin-1-yl]sulfonylpropanoate?
The InChIKey is BQMMADWBAFRKNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N2O4S/c1-12-8-10-4-3-6-13(9-10)18(15,16)7-5-11(14)17-2/h10,12H,3-9H2,1-2H3.
What are the key properties of methyl 3-[3-(methylaminomethyl)piperidin-1-yl]sulfonylpropanoate?
methyl 3-[3-(methylaminomethyl)piperidin-1-yl]sulfonylpropanoate 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 methyl 3-[3-(methylaminomethyl)piperidin-1-yl]sulfonylpropanoate is sourced from PubChem (CID 54951157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).