methyl 3-[5-methyl-2-(methylamino)cyclohexyl]sulfonylpropanoate

C12H23NO4S — CID 64673971

IUPACmethyl 3-[5-methyl-2-(methylamino)cyclohexyl]sulfonylpropanoate
SMILESCNC1CCC(C)CC1S(=O)(=O)CCC(=O)OC
InChIInChI=1S/C12H23NO4S/c1-9-4-5-10(13-2)11(8-9)18(15,16)7-6-12(14)17-3/h9-11,13H,4-8H2,1-3H3
InChIKeyMOOGGDCVBIBMQH-UHFFFAOYSA-N
MW277.39 g/mol
LogP0.74
Rot. Bonds5

About methyl 3-[5-methyl-2-(methylamino)cyclohexyl]sulfonylpropanoate

methyl 3-[5-methyl-2-(methylamino)cyclohexyl]sulfonylpropanoate (PubChem CID 64673971) has the molecular formula C12H23NO4S and a molecular weight of 277.39 g/mol. Its IUPAC name is methyl 3-[5-methyl-2-(methylamino)cyclohexyl]sulfonylpropanoate.

Molecular Properties

Compound Namemethyl 3-[5-methyl-2-(methylamino)cyclohexyl]sulfonylpropanoate
PubChem CID64673971
Molecular FormulaC12H23NO4S
Molecular Weight277.39 g/mol
Exact Mass277.13
IUPAC Namemethyl 3-[5-methyl-2-(methylamino)cyclohexyl]sulfonylpropanoate
SMILESCNC1CCC(C)CC1S(=O)(=O)CCC(=O)OC
InChIInChI=1S/C12H23NO4S/c1-9-4-5-10(13-2)11(8-9)18(15,16)7-6-12(14)17-3/h9-11,13H,4-8H2,1-3H3
InChIKeyMOOGGDCVBIBMQH-UHFFFAOYSA-N
XLogP0.74
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.39
LogP ≤ 50.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[5-methyl-2-(methylamino)cyclohexyl]sulfonylpropanoate?
The IUPAC name of methyl 3-[5-methyl-2-(methylamino)cyclohexyl]sulfonylpropanoate (CID 64673971) is methyl 3-[5-methyl-2-(methylamino)cyclohexyl]sulfonylpropanoate.
What is the SMILES notation for methyl 3-[5-methyl-2-(methylamino)cyclohexyl]sulfonylpropanoate?
The canonical SMILES for methyl 3-[5-methyl-2-(methylamino)cyclohexyl]sulfonylpropanoate is CNC1CCC(C)CC1S(=O)(=O)CCC(=O)OC.
What is the InChIKey of methyl 3-[5-methyl-2-(methylamino)cyclohexyl]sulfonylpropanoate?
The InChIKey is MOOGGDCVBIBMQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO4S/c1-9-4-5-10(13-2)11(8-9)18(15,16)7-6-12(14)17-3/h9-11,13H,4-8H2,1-3H3.
What are the key properties of methyl 3-[5-methyl-2-(methylamino)cyclohexyl]sulfonylpropanoate?
methyl 3-[5-methyl-2-(methylamino)cyclohexyl]sulfonylpropanoate has a molecular weight of 277.39 g/mol, XLogP of 0.74, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[5-methyl-2-(methylamino)cyclohexyl]sulfonylpropanoate is sourced from PubChem (CID 64673971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).