methyl 4-(2,5-dimethylmorpholin-4-yl)sulfonylbutanoate

C11H21NO5S — CID 54952018

IUPACmethyl 4-(2,5-dimethylmorpholin-4-yl)sulfonylbutanoate
SMILESCOC(=O)CCCS(=O)(=O)N1CC(C)OCC1C
InChIInChI=1S/C11H21NO5S/c1-9-8-17-10(2)7-12(9)18(14,15)6-4-5-11(13)16-3/h9-10H,4-8H2,1-3H3
InChIKeyMTJOSGWGTCKVAP-UHFFFAOYSA-N
MW279.36 g/mol
LogP0.38
Rot. Bonds5

About methyl 4-(2,5-dimethylmorpholin-4-yl)sulfonylbutanoate

methyl 4-(2,5-dimethylmorpholin-4-yl)sulfonylbutanoate (PubChem CID 54952018) has the molecular formula C11H21NO5S and a molecular weight of 279.36 g/mol. Its IUPAC name is methyl 4-(2,5-dimethylmorpholin-4-yl)sulfonylbutanoate.

Molecular Properties

Compound Namemethyl 4-(2,5-dimethylmorpholin-4-yl)sulfonylbutanoate
PubChem CID54952018
Molecular FormulaC11H21NO5S
Molecular Weight279.36 g/mol
Exact Mass279.11
IUPAC Namemethyl 4-(2,5-dimethylmorpholin-4-yl)sulfonylbutanoate
SMILESCOC(=O)CCCS(=O)(=O)N1CC(C)OCC1C
InChIInChI=1S/C11H21NO5S/c1-9-8-17-10(2)7-12(9)18(14,15)6-4-5-11(13)16-3/h9-10H,4-8H2,1-3H3
InChIKeyMTJOSGWGTCKVAP-UHFFFAOYSA-N
XLogP0.38
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.36
LogP ≤ 50.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(2,5-dimethylmorpholin-4-yl)sulfonylbutanoate?
The IUPAC name of methyl 4-(2,5-dimethylmorpholin-4-yl)sulfonylbutanoate (CID 54952018) is methyl 4-(2,5-dimethylmorpholin-4-yl)sulfonylbutanoate.
What is the SMILES notation for methyl 4-(2,5-dimethylmorpholin-4-yl)sulfonylbutanoate?
The canonical SMILES for methyl 4-(2,5-dimethylmorpholin-4-yl)sulfonylbutanoate is COC(=O)CCCS(=O)(=O)N1CC(C)OCC1C.
What is the InChIKey of methyl 4-(2,5-dimethylmorpholin-4-yl)sulfonylbutanoate?
The InChIKey is MTJOSGWGTCKVAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO5S/c1-9-8-17-10(2)7-12(9)18(14,15)6-4-5-11(13)16-3/h9-10H,4-8H2,1-3H3.
What are the key properties of methyl 4-(2,5-dimethylmorpholin-4-yl)sulfonylbutanoate?
methyl 4-(2,5-dimethylmorpholin-4-yl)sulfonylbutanoate has a molecular weight of 279.36 g/mol, XLogP of 0.38, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2,5-dimethylmorpholin-4-yl)sulfonylbutanoate is sourced from PubChem (CID 54952018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).