methyl 4-[methyl(trifluoromethylsulfonyl)amino]butanoate

C7H12F3NO4S — CID 55208594

IUPACmethyl 4-[methyl(trifluoromethylsulfonyl)amino]butanoate
SMILESCOC(=O)CCCN(C)S(=O)(=O)C(F)(F)F
InChIInChI=1S/C7H12F3NO4S/c1-11(5-3-4-6(12)15-2)16(13,14)7(8,9)10/h3-5H2,1-2H3
InChIKeySKBQXHACGYOUMV-UHFFFAOYSA-N
MW263.24 g/mol
LogP0.72
Rot. Bonds5

About methyl 4-[methyl(trifluoromethylsulfonyl)amino]butanoate

methyl 4-[methyl(trifluoromethylsulfonyl)amino]butanoate (PubChem CID 55208594) has the molecular formula C7H12F3NO4S and a molecular weight of 263.24 g/mol. Its IUPAC name is methyl 4-[methyl(trifluoromethylsulfonyl)amino]butanoate.

Molecular Properties

Compound Namemethyl 4-[methyl(trifluoromethylsulfonyl)amino]butanoate
PubChem CID55208594
Molecular FormulaC7H12F3NO4S
Molecular Weight263.24 g/mol
Exact Mass263.04
IUPAC Namemethyl 4-[methyl(trifluoromethylsulfonyl)amino]butanoate
SMILESCOC(=O)CCCN(C)S(=O)(=O)C(F)(F)F
InChIInChI=1S/C7H12F3NO4S/c1-11(5-3-4-6(12)15-2)16(13,14)7(8,9)10/h3-5H2,1-2H3
InChIKeySKBQXHACGYOUMV-UHFFFAOYSA-N
XLogP0.72
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.24
LogP ≤ 50.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[methyl(trifluoromethylsulfonyl)amino]butanoate?
The IUPAC name of methyl 4-[methyl(trifluoromethylsulfonyl)amino]butanoate (CID 55208594) is methyl 4-[methyl(trifluoromethylsulfonyl)amino]butanoate.
What is the SMILES notation for methyl 4-[methyl(trifluoromethylsulfonyl)amino]butanoate?
The canonical SMILES for methyl 4-[methyl(trifluoromethylsulfonyl)amino]butanoate is COC(=O)CCCN(C)S(=O)(=O)C(F)(F)F.
What is the InChIKey of methyl 4-[methyl(trifluoromethylsulfonyl)amino]butanoate?
The InChIKey is SKBQXHACGYOUMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12F3NO4S/c1-11(5-3-4-6(12)15-2)16(13,14)7(8,9)10/h3-5H2,1-2H3.
What are the key properties of methyl 4-[methyl(trifluoromethylsulfonyl)amino]butanoate?
methyl 4-[methyl(trifluoromethylsulfonyl)amino]butanoate has a molecular weight of 263.24 g/mol, XLogP of 0.72, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[methyl(trifluoromethylsulfonyl)amino]butanoate is sourced from PubChem (CID 55208594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).