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

C10H18F3NO4S — CID 82902849

IUPACmethyl 2-methyl-3-[methyl(4,4,4-trifluorobutylsulfonyl)amino]propanoate
SMILESCOC(=O)C(C)CN(C)S(=O)(=O)CCCC(F)(F)F
InChIInChI=1S/C10H18F3NO4S/c1-8(9(15)18-3)7-14(2)19(16,17)6-4-5-10(11,12)13/h8H,4-7H2,1-3H3
InChIKeyZGELGHIEZYCSDF-UHFFFAOYSA-N
MW305.32 g/mol
LogP1.40
Rot. Bonds7

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

methyl 2-methyl-3-[methyl(4,4,4-trifluorobutylsulfonyl)amino]propanoate (PubChem CID 82902849) has the molecular formula C10H18F3NO4S and a molecular weight of 305.32 g/mol. Its IUPAC name is methyl 2-methyl-3-[methyl(4,4,4-trifluorobutylsulfonyl)amino]propanoate.

Molecular Properties

Compound Namemethyl 2-methyl-3-[methyl(4,4,4-trifluorobutylsulfonyl)amino]propanoate
PubChem CID82902849
Molecular FormulaC10H18F3NO4S
Molecular Weight305.32 g/mol
Exact Mass305.09
IUPAC Namemethyl 2-methyl-3-[methyl(4,4,4-trifluorobutylsulfonyl)amino]propanoate
SMILESCOC(=O)C(C)CN(C)S(=O)(=O)CCCC(F)(F)F
InChIInChI=1S/C10H18F3NO4S/c1-8(9(15)18-3)7-14(2)19(16,17)6-4-5-10(11,12)13/h8H,4-7H2,1-3H3
InChIKeyZGELGHIEZYCSDF-UHFFFAOYSA-N
XLogP1.40
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.32
LogP ≤ 51.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-3-[methyl(4,4,4-trifluorobutylsulfonyl)amino]propanoate?
The IUPAC name of methyl 2-methyl-3-[methyl(4,4,4-trifluorobutylsulfonyl)amino]propanoate (CID 82902849) is methyl 2-methyl-3-[methyl(4,4,4-trifluorobutylsulfonyl)amino]propanoate.
What is the SMILES notation for methyl 2-methyl-3-[methyl(4,4,4-trifluorobutylsulfonyl)amino]propanoate?
The canonical SMILES for methyl 2-methyl-3-[methyl(4,4,4-trifluorobutylsulfonyl)amino]propanoate is COC(=O)C(C)CN(C)S(=O)(=O)CCCC(F)(F)F.
What is the InChIKey of methyl 2-methyl-3-[methyl(4,4,4-trifluorobutylsulfonyl)amino]propanoate?
The InChIKey is ZGELGHIEZYCSDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18F3NO4S/c1-8(9(15)18-3)7-14(2)19(16,17)6-4-5-10(11,12)13/h8H,4-7H2,1-3H3.
What are the key properties of methyl 2-methyl-3-[methyl(4,4,4-trifluorobutylsulfonyl)amino]propanoate?
methyl 2-methyl-3-[methyl(4,4,4-trifluorobutylsulfonyl)amino]propanoate has a molecular weight of 305.32 g/mol, XLogP of 1.40, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-3-[methyl(4,4,4-trifluorobutylsulfonyl)amino]propanoate is sourced from PubChem (CID 82902849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).