ethyl 3-[difluoromethylsulfonyl(methyl)amino]propanoate

C7H13F2NO4S — CID 55207544

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

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

ethyl 3-[difluoromethylsulfonyl(methyl)amino]propanoate (PubChem CID 55207544) has the molecular formula C7H13F2NO4S and a molecular weight of 245.25 g/mol. Its IUPAC name is ethyl 3-[difluoromethylsulfonyl(methyl)amino]propanoate.

Molecular Properties

Compound Nameethyl 3-[difluoromethylsulfonyl(methyl)amino]propanoate
PubChem CID55207544
Molecular FormulaC7H13F2NO4S
Molecular Weight245.25 g/mol
Exact Mass245.05
IUPAC Nameethyl 3-[difluoromethylsulfonyl(methyl)amino]propanoate
SMILESCCOC(=O)CCN(C)S(=O)(=O)C(F)F
InChIInChI=1S/C7H13F2NO4S/c1-3-14-6(11)4-5-10(2)15(12,13)7(8)9/h7H,3-5H2,1-2H3
InChIKeyVKWZZUKBAXGDMN-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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Related Compounds

2-[3-(Dimethylamino)propanoyloxy]-1,1-difluoroethanesulfonic acid
CID 129070501
Methyl 3-[trifluoromethyl(trifluoromethylsulfonyl)amino]propanoate
CID 175011252
Ethyl 3-[methyl(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)amino]propanoate
CID 175368877
Methyl 3-[difluoromethylsulfonyl(ethyl)amino]propanoate
CID 55029001
Methyl 2-methyl-3-[methyl(trifluoromethylsulfonyl)amino]propanoate
CID 55208076
Methyl 3-[chloromethylsulfonyl(2,2,2-trifluoroethyl)amino]propanoate
CID 55245830
3-[Difluoromethylsulfonyl(methyl)amino]propanoic acid
CID 60989446
Methyl 3-[ethyl(trifluoromethylsulfonyl)amino]propanoate
CID 61009930
Methyl 3-[methyl(trifluoromethylsulfonyl)amino]propanoate
CID 61587626
Methyl 3-[difluoromethylsulfonyl(methyl)amino]propanoate
CID 61587686
Methyl 3-[difluoromethylsulfonyl(methyl)amino]-2-methylpropanoate
CID 61599254
Ethyl 3-(difluoromethylsulfonylamino)propanoate
CID 61958879

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[difluoromethylsulfonyl(methyl)amino]propanoate?
The IUPAC name of ethyl 3-[difluoromethylsulfonyl(methyl)amino]propanoate (CID 55207544) is ethyl 3-[difluoromethylsulfonyl(methyl)amino]propanoate.
What is the SMILES notation for ethyl 3-[difluoromethylsulfonyl(methyl)amino]propanoate?
The canonical SMILES for ethyl 3-[difluoromethylsulfonyl(methyl)amino]propanoate is CCOC(=O)CCN(C)S(=O)(=O)C(F)F.
What is the InChIKey of ethyl 3-[difluoromethylsulfonyl(methyl)amino]propanoate?
The InChIKey is VKWZZUKBAXGDMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13F2NO4S/c1-3-14-6(11)4-5-10(2)15(12,13)7(8)9/h7H,3-5H2,1-2H3.
What are the key properties of ethyl 3-[difluoromethylsulfonyl(methyl)amino]propanoate?
ethyl 3-[difluoromethylsulfonyl(methyl)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 ethyl 3-[difluoromethylsulfonyl(methyl)amino]propanoate is sourced from PubChem (CID 55207544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).