3-methyl-3-[methyl(trifluoromethylsulfonyl)amino]butanoic acid

C7H12F3NO4S — CID 18630272

IUPAC3-methyl-3-[methyl(trifluoromethylsulfonyl)amino]butanoic acid
SMILESCN(C(C)(C)CC(=O)O)S(=O)(=O)C(F)(F)F
InChIInChI=1S/C7H12F3NO4S/c1-6(2,4-5(12)13)11(3)16(14,15)7(8,9)10/h4H2,1-3H3,(H,12,13)
InChIKeyGTNNRKYRYBMYTE-UHFFFAOYSA-N
MW263.24 g/mol
LogP1.02
Rot. Bonds4

About 3-methyl-3-[methyl(trifluoromethylsulfonyl)amino]butanoic acid

3-methyl-3-[methyl(trifluoromethylsulfonyl)amino]butanoic acid (PubChem CID 18630272) has the molecular formula C7H12F3NO4S and a molecular weight of 263.24 g/mol. Its IUPAC name is 3-methyl-3-[methyl(trifluoromethylsulfonyl)amino]butanoic acid.

Molecular Properties

Compound Name3-methyl-3-[methyl(trifluoromethylsulfonyl)amino]butanoic acid
PubChem CID18630272
Molecular FormulaC7H12F3NO4S
Molecular Weight263.24 g/mol
Exact Mass263.04
IUPAC Name3-methyl-3-[methyl(trifluoromethylsulfonyl)amino]butanoic acid
SMILESCN(C(C)(C)CC(=O)O)S(=O)(=O)C(F)(F)F
InChIInChI=1S/C7H12F3NO4S/c1-6(2,4-5(12)13)11(3)16(14,15)7(8,9)10/h4H2,1-3H3,(H,12,13)
InChIKeyGTNNRKYRYBMYTE-UHFFFAOYSA-N
XLogP1.02
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.24
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-Methyl-3-(trifluoromethylsulfonylamino)butanoic acid
CID 18630336
3-[Tert-butyl(trifluoromethylsulfonyl)amino]propanoic acid
CID 60827847
3-[Tert-butyl(difluoromethylsulfonyl)amino]propanoic acid
CID 60829147
3-[Methyl(trifluoromethylsulfonyl)amino]propanoic acid
CID 60990121
2-Methyl-3-[methyl(trifluoromethylsulfonyl)amino]propanoic acid
CID 61598991
3-[Ethyl(trifluoromethylsulfonyl)amino]butanoic acid
CID 62826532
3-[Difluoromethylsulfonyl(ethyl)amino]butanoic acid
CID 62827606

Frequently Asked Questions

What is the IUPAC name of 3-methyl-3-[methyl(trifluoromethylsulfonyl)amino]butanoic acid?
The IUPAC name of 3-methyl-3-[methyl(trifluoromethylsulfonyl)amino]butanoic acid (CID 18630272) is 3-methyl-3-[methyl(trifluoromethylsulfonyl)amino]butanoic acid.
What is the SMILES notation for 3-methyl-3-[methyl(trifluoromethylsulfonyl)amino]butanoic acid?
The canonical SMILES for 3-methyl-3-[methyl(trifluoromethylsulfonyl)amino]butanoic acid is CN(C(C)(C)CC(=O)O)S(=O)(=O)C(F)(F)F.
What is the InChIKey of 3-methyl-3-[methyl(trifluoromethylsulfonyl)amino]butanoic acid?
The InChIKey is GTNNRKYRYBMYTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12F3NO4S/c1-6(2,4-5(12)13)11(3)16(14,15)7(8,9)10/h4H2,1-3H3,(H,12,13).
What are the key properties of 3-methyl-3-[methyl(trifluoromethylsulfonyl)amino]butanoic acid?
3-methyl-3-[methyl(trifluoromethylsulfonyl)amino]butanoic acid has a molecular weight of 263.24 g/mol, XLogP of 1.02, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-3-[methyl(trifluoromethylsulfonyl)amino]butanoic acid is sourced from PubChem (CID 18630272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).