methyl 2-methyl-3-[methyl(trifluoromethylsulfonyl)amino]propanoate

C7H12F3NO4S — CID 55208076

IUPACmethyl 2-methyl-3-[methyl(trifluoromethylsulfonyl)amino]propanoate
SMILESCOC(=O)C(C)CN(C)S(=O)(=O)C(F)(F)F
InChIInChI=1S/C7H12F3NO4S/c1-5(6(12)15-3)4-11(2)16(13,14)7(8,9)10/h5H,4H2,1-3H3
InChIKeyMRGXUPGLLXPZOP-UHFFFAOYSA-N
MW263.24 g/mol
LogP0.58
Rot. Bonds4

About methyl 2-methyl-3-[methyl(trifluoromethylsulfonyl)amino]propanoate

methyl 2-methyl-3-[methyl(trifluoromethylsulfonyl)amino]propanoate (PubChem CID 55208076) has the molecular formula C7H12F3NO4S and a molecular weight of 263.24 g/mol. Its IUPAC name is methyl 2-methyl-3-[methyl(trifluoromethylsulfonyl)amino]propanoate.

Molecular Properties

Compound Namemethyl 2-methyl-3-[methyl(trifluoromethylsulfonyl)amino]propanoate
PubChem CID55208076
Molecular FormulaC7H12F3NO4S
Molecular Weight263.24 g/mol
Exact Mass263.04
IUPAC Namemethyl 2-methyl-3-[methyl(trifluoromethylsulfonyl)amino]propanoate
SMILESCOC(=O)C(C)CN(C)S(=O)(=O)C(F)(F)F
InChIInChI=1S/C7H12F3NO4S/c1-5(6(12)15-3)4-11(2)16(13,14)7(8,9)10/h5H,4H2,1-3H3
InChIKeyMRGXUPGLLXPZOP-UHFFFAOYSA-N
XLogP0.58
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.24
LogP ≤ 50.58
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(trifluoromethylsulfonyl)amino]propanoate?
The IUPAC name of methyl 2-methyl-3-[methyl(trifluoromethylsulfonyl)amino]propanoate (CID 55208076) is methyl 2-methyl-3-[methyl(trifluoromethylsulfonyl)amino]propanoate.
What is the SMILES notation for methyl 2-methyl-3-[methyl(trifluoromethylsulfonyl)amino]propanoate?
The canonical SMILES for methyl 2-methyl-3-[methyl(trifluoromethylsulfonyl)amino]propanoate is COC(=O)C(C)CN(C)S(=O)(=O)C(F)(F)F.
What is the InChIKey of methyl 2-methyl-3-[methyl(trifluoromethylsulfonyl)amino]propanoate?
The InChIKey is MRGXUPGLLXPZOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12F3NO4S/c1-5(6(12)15-3)4-11(2)16(13,14)7(8,9)10/h5H,4H2,1-3H3.
What are the key properties of methyl 2-methyl-3-[methyl(trifluoromethylsulfonyl)amino]propanoate?
methyl 2-methyl-3-[methyl(trifluoromethylsulfonyl)amino]propanoate has a molecular weight of 263.24 g/mol, XLogP of 0.58, 4 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(trifluoromethylsulfonyl)amino]propanoate is sourced from PubChem (CID 55208076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).