methyl 3-[2-methoxyethyl(4,4,4-trifluorobutylsulfonyl)amino]propanoate

C11H20F3NO5S — CID 83048181

IUPACmethyl 3-[2-methoxyethyl(4,4,4-trifluorobutylsulfonyl)amino]propanoate
SMILESCOCCN(CCC(=O)OC)S(=O)(=O)CCCC(F)(F)F
InChIInChI=1S/C11H20F3NO5S/c1-19-8-7-15(6-4-10(16)20-2)21(17,18)9-3-5-11(12,13)14/h3-9H2,1-2H3
InChIKeyYXQACMRRTOPAOO-UHFFFAOYSA-N
MW335.34 g/mol
LogP1.17
Rot. Bonds10

About methyl 3-[2-methoxyethyl(4,4,4-trifluorobutylsulfonyl)amino]propanoate

methyl 3-[2-methoxyethyl(4,4,4-trifluorobutylsulfonyl)amino]propanoate (PubChem CID 83048181) has the molecular formula C11H20F3NO5S and a molecular weight of 335.34 g/mol. Its IUPAC name is methyl 3-[2-methoxyethyl(4,4,4-trifluorobutylsulfonyl)amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[2-methoxyethyl(4,4,4-trifluorobutylsulfonyl)amino]propanoate
PubChem CID83048181
Molecular FormulaC11H20F3NO5S
Molecular Weight335.34 g/mol
Exact Mass335.10
IUPAC Namemethyl 3-[2-methoxyethyl(4,4,4-trifluorobutylsulfonyl)amino]propanoate
SMILESCOCCN(CCC(=O)OC)S(=O)(=O)CCCC(F)(F)F
InChIInChI=1S/C11H20F3NO5S/c1-19-8-7-15(6-4-10(16)20-2)21(17,18)9-3-5-11(12,13)14/h3-9H2,1-2H3
InChIKeyYXQACMRRTOPAOO-UHFFFAOYSA-N
XLogP1.17
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.34
LogP ≤ 51.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-methoxyethyl(4,4,4-trifluorobutylsulfonyl)amino]propanoate?
The IUPAC name of methyl 3-[2-methoxyethyl(4,4,4-trifluorobutylsulfonyl)amino]propanoate (CID 83048181) is methyl 3-[2-methoxyethyl(4,4,4-trifluorobutylsulfonyl)amino]propanoate.
What is the SMILES notation for methyl 3-[2-methoxyethyl(4,4,4-trifluorobutylsulfonyl)amino]propanoate?
The canonical SMILES for methyl 3-[2-methoxyethyl(4,4,4-trifluorobutylsulfonyl)amino]propanoate is COCCN(CCC(=O)OC)S(=O)(=O)CCCC(F)(F)F.
What is the InChIKey of methyl 3-[2-methoxyethyl(4,4,4-trifluorobutylsulfonyl)amino]propanoate?
The InChIKey is YXQACMRRTOPAOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20F3NO5S/c1-19-8-7-15(6-4-10(16)20-2)21(17,18)9-3-5-11(12,13)14/h3-9H2,1-2H3.
What are the key properties of methyl 3-[2-methoxyethyl(4,4,4-trifluorobutylsulfonyl)amino]propanoate?
methyl 3-[2-methoxyethyl(4,4,4-trifluorobutylsulfonyl)amino]propanoate has a molecular weight of 335.34 g/mol, XLogP of 1.17, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-methoxyethyl(4,4,4-trifluorobutylsulfonyl)amino]propanoate is sourced from PubChem (CID 83048181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).