methyl 3-[3,3-dimethyl-2-(methylamino)butyl]sulfonylpropanoate

C11H23NO4S — CID 64675156

IUPACmethyl 3-[3,3-dimethyl-2-(methylamino)butyl]sulfonylpropanoate
SMILESCNC(CS(=O)(=O)CCC(=O)OC)C(C)(C)C
InChIInChI=1S/C11H23NO4S/c1-11(2,3)9(12-4)8-17(14,15)7-6-10(13)16-5/h9,12H,6-8H2,1-5H3
InChIKeyVLPGDWOSEURHRY-UHFFFAOYSA-N
MW265.37 g/mol
LogP0.60
Rot. Bonds6

About methyl 3-[3,3-dimethyl-2-(methylamino)butyl]sulfonylpropanoate

methyl 3-[3,3-dimethyl-2-(methylamino)butyl]sulfonylpropanoate (PubChem CID 64675156) has the molecular formula C11H23NO4S and a molecular weight of 265.37 g/mol. Its IUPAC name is methyl 3-[3,3-dimethyl-2-(methylamino)butyl]sulfonylpropanoate.

Molecular Properties

Compound Namemethyl 3-[3,3-dimethyl-2-(methylamino)butyl]sulfonylpropanoate
PubChem CID64675156
Molecular FormulaC11H23NO4S
Molecular Weight265.37 g/mol
Exact Mass265.13
IUPAC Namemethyl 3-[3,3-dimethyl-2-(methylamino)butyl]sulfonylpropanoate
SMILESCNC(CS(=O)(=O)CCC(=O)OC)C(C)(C)C
InChIInChI=1S/C11H23NO4S/c1-11(2,3)9(12-4)8-17(14,15)7-6-10(13)16-5/h9,12H,6-8H2,1-5H3
InChIKeyVLPGDWOSEURHRY-UHFFFAOYSA-N
XLogP0.60
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.37
LogP ≤ 50.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[3,3-dimethyl-2-(methylamino)butyl]sulfonylpropanoate?
The IUPAC name of methyl 3-[3,3-dimethyl-2-(methylamino)butyl]sulfonylpropanoate (CID 64675156) is methyl 3-[3,3-dimethyl-2-(methylamino)butyl]sulfonylpropanoate.
What is the SMILES notation for methyl 3-[3,3-dimethyl-2-(methylamino)butyl]sulfonylpropanoate?
The canonical SMILES for methyl 3-[3,3-dimethyl-2-(methylamino)butyl]sulfonylpropanoate is CNC(CS(=O)(=O)CCC(=O)OC)C(C)(C)C.
What is the InChIKey of methyl 3-[3,3-dimethyl-2-(methylamino)butyl]sulfonylpropanoate?
The InChIKey is VLPGDWOSEURHRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23NO4S/c1-11(2,3)9(12-4)8-17(14,15)7-6-10(13)16-5/h9,12H,6-8H2,1-5H3.
What are the key properties of methyl 3-[3,3-dimethyl-2-(methylamino)butyl]sulfonylpropanoate?
methyl 3-[3,3-dimethyl-2-(methylamino)butyl]sulfonylpropanoate has a molecular weight of 265.37 g/mol, XLogP of 0.60, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3,3-dimethyl-2-(methylamino)butyl]sulfonylpropanoate is sourced from PubChem (CID 64675156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).