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

C10H18F3NO4S — CID 83060144

IUPACethyl 3-[methyl(4,4,4-trifluorobutylsulfonyl)amino]propanoate
SMILESCCOC(=O)CCN(C)S(=O)(=O)CCCC(F)(F)F
InChIInChI=1S/C10H18F3NO4S/c1-3-18-9(15)5-7-14(2)19(16,17)8-4-6-10(11,12)13/h3-8H2,1-2H3
InChIKeyJUEQYQCBRUVKDC-UHFFFAOYSA-N
MW305.32 g/mol
LogP1.54
Rot. Bonds8

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

ethyl 3-[methyl(4,4,4-trifluorobutylsulfonyl)amino]propanoate (PubChem CID 83060144) has the molecular formula C10H18F3NO4S and a molecular weight of 305.32 g/mol. Its IUPAC name is ethyl 3-[methyl(4,4,4-trifluorobutylsulfonyl)amino]propanoate.

Molecular Properties

Compound Nameethyl 3-[methyl(4,4,4-trifluorobutylsulfonyl)amino]propanoate
PubChem CID83060144
Molecular FormulaC10H18F3NO4S
Molecular Weight305.32 g/mol
Exact Mass305.09
IUPAC Nameethyl 3-[methyl(4,4,4-trifluorobutylsulfonyl)amino]propanoate
SMILESCCOC(=O)CCN(C)S(=O)(=O)CCCC(F)(F)F
InChIInChI=1S/C10H18F3NO4S/c1-3-18-9(15)5-7-14(2)19(16,17)8-4-6-10(11,12)13/h3-8H2,1-2H3
InChIKeyJUEQYQCBRUVKDC-UHFFFAOYSA-N
XLogP1.54
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.32
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[methyl(4,4,4-trifluorobutylsulfonyl)amino]propanoate?
The IUPAC name of ethyl 3-[methyl(4,4,4-trifluorobutylsulfonyl)amino]propanoate (CID 83060144) is ethyl 3-[methyl(4,4,4-trifluorobutylsulfonyl)amino]propanoate.
What is the SMILES notation for ethyl 3-[methyl(4,4,4-trifluorobutylsulfonyl)amino]propanoate?
The canonical SMILES for ethyl 3-[methyl(4,4,4-trifluorobutylsulfonyl)amino]propanoate is CCOC(=O)CCN(C)S(=O)(=O)CCCC(F)(F)F.
What is the InChIKey of ethyl 3-[methyl(4,4,4-trifluorobutylsulfonyl)amino]propanoate?
The InChIKey is JUEQYQCBRUVKDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18F3NO4S/c1-3-18-9(15)5-7-14(2)19(16,17)8-4-6-10(11,12)13/h3-8H2,1-2H3.
What are the key properties of ethyl 3-[methyl(4,4,4-trifluorobutylsulfonyl)amino]propanoate?
ethyl 3-[methyl(4,4,4-trifluorobutylsulfonyl)amino]propanoate has a molecular weight of 305.32 g/mol, XLogP of 1.54, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[methyl(4,4,4-trifluorobutylsulfonyl)amino]propanoate is sourced from PubChem (CID 83060144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).