methyl 3-[difluoromethylsulfonyl(ethyl)amino]propanoate

C7H13F2NO4S — CID 55029001

IUPACmethyl 3-[difluoromethylsulfonyl(ethyl)amino]propanoate
SMILESCCN(CCC(=O)OC)S(=O)(=O)C(F)F
InChIInChI=1S/C7H13F2NO4S/c1-3-10(5-4-6(11)14-2)15(12,13)7(8)9/h7H,3-5H2,1-2H3
InChIKeyHKHMIYPDJBOSLV-UHFFFAOYSA-N
MW245.25 g/mol
LogP0.42
Rot. Bonds6

About methyl 3-[difluoromethylsulfonyl(ethyl)amino]propanoate

methyl 3-[difluoromethylsulfonyl(ethyl)amino]propanoate (PubChem CID 55029001) has the molecular formula C7H13F2NO4S and a molecular weight of 245.25 g/mol. Its IUPAC name is methyl 3-[difluoromethylsulfonyl(ethyl)amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[difluoromethylsulfonyl(ethyl)amino]propanoate
PubChem CID55029001
Molecular FormulaC7H13F2NO4S
Molecular Weight245.25 g/mol
Exact Mass245.05
IUPAC Namemethyl 3-[difluoromethylsulfonyl(ethyl)amino]propanoate
SMILESCCN(CCC(=O)OC)S(=O)(=O)C(F)F
InChIInChI=1S/C7H13F2NO4S/c1-3-10(5-4-6(11)14-2)15(12,13)7(8)9/h7H,3-5H2,1-2H3
InChIKeyHKHMIYPDJBOSLV-UHFFFAOYSA-N
XLogP0.42
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.25
LogP ≤ 50.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[difluoromethylsulfonyl(ethyl)amino]propanoate?
The IUPAC name of methyl 3-[difluoromethylsulfonyl(ethyl)amino]propanoate (CID 55029001) is methyl 3-[difluoromethylsulfonyl(ethyl)amino]propanoate.
What is the SMILES notation for methyl 3-[difluoromethylsulfonyl(ethyl)amino]propanoate?
The canonical SMILES for methyl 3-[difluoromethylsulfonyl(ethyl)amino]propanoate is CCN(CCC(=O)OC)S(=O)(=O)C(F)F.
What is the InChIKey of methyl 3-[difluoromethylsulfonyl(ethyl)amino]propanoate?
The InChIKey is HKHMIYPDJBOSLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13F2NO4S/c1-3-10(5-4-6(11)14-2)15(12,13)7(8)9/h7H,3-5H2,1-2H3.
What are the key properties of methyl 3-[difluoromethylsulfonyl(ethyl)amino]propanoate?
methyl 3-[difluoromethylsulfonyl(ethyl)amino]propanoate has a molecular weight of 245.25 g/mol, XLogP of 0.42, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[difluoromethylsulfonyl(ethyl)amino]propanoate is sourced from PubChem (CID 55029001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).