methyl 2,2-dimethyl-3-(trifluoromethylsulfonylamino)propanoate

C7H12F3NO4S — CID 86608476

IUPACmethyl 2,2-dimethyl-3-(trifluoromethylsulfonylamino)propanoate
SMILESCOC(=O)C(C)(C)CNS(=O)(=O)C(F)(F)F
InChIInChI=1S/C7H12F3NO4S/c1-6(2,5(12)15-3)4-11-16(13,14)7(8,9)10/h11H,4H2,1-3H3
InChIKeyPWYVJCWKORCZGQ-UHFFFAOYSA-N
MW263.24 g/mol
LogP0.62
Rot. Bonds4

About methyl 2,2-dimethyl-3-(trifluoromethylsulfonylamino)propanoate

methyl 2,2-dimethyl-3-(trifluoromethylsulfonylamino)propanoate (PubChem CID 86608476) has the molecular formula C7H12F3NO4S and a molecular weight of 263.24 g/mol. Its IUPAC name is methyl 2,2-dimethyl-3-(trifluoromethylsulfonylamino)propanoate.

Molecular Properties

Compound Namemethyl 2,2-dimethyl-3-(trifluoromethylsulfonylamino)propanoate
PubChem CID86608476
Molecular FormulaC7H12F3NO4S
Molecular Weight263.24 g/mol
Exact Mass263.04
IUPAC Namemethyl 2,2-dimethyl-3-(trifluoromethylsulfonylamino)propanoate
SMILESCOC(=O)C(C)(C)CNS(=O)(=O)C(F)(F)F
InChIInChI=1S/C7H12F3NO4S/c1-6(2,5(12)15-3)4-11-16(13,14)7(8,9)10/h11H,4H2,1-3H3
InChIKeyPWYVJCWKORCZGQ-UHFFFAOYSA-N
XLogP0.62
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.24
LogP ≤ 50.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2,2-dimethyl-3-(trifluoromethylsulfonylamino)propanoate?
The IUPAC name of methyl 2,2-dimethyl-3-(trifluoromethylsulfonylamino)propanoate (CID 86608476) is methyl 2,2-dimethyl-3-(trifluoromethylsulfonylamino)propanoate.
What is the SMILES notation for methyl 2,2-dimethyl-3-(trifluoromethylsulfonylamino)propanoate?
The canonical SMILES for methyl 2,2-dimethyl-3-(trifluoromethylsulfonylamino)propanoate is COC(=O)C(C)(C)CNS(=O)(=O)C(F)(F)F.
What is the InChIKey of methyl 2,2-dimethyl-3-(trifluoromethylsulfonylamino)propanoate?
The InChIKey is PWYVJCWKORCZGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12F3NO4S/c1-6(2,5(12)15-3)4-11-16(13,14)7(8,9)10/h11H,4H2,1-3H3.
What are the key properties of methyl 2,2-dimethyl-3-(trifluoromethylsulfonylamino)propanoate?
methyl 2,2-dimethyl-3-(trifluoromethylsulfonylamino)propanoate has a molecular weight of 263.24 g/mol, XLogP of 0.62, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,2-dimethyl-3-(trifluoromethylsulfonylamino)propanoate is sourced from PubChem (CID 86608476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).