1-(trifluoromethylsulfonylamino)butan-2-yl propanoate

C8H14F3NO4S — CID 90142807

IUPAC1-(trifluoromethylsulfonylamino)butan-2-yl propanoate
SMILESCCC(=O)OC(CC)CNS(=O)(=O)C(F)(F)F
InChIInChI=1S/C8H14F3NO4S/c1-3-6(16-7(13)4-2)5-12-17(14,15)8(9,10)11/h6,12H,3-5H2,1-2H3
InChIKeyYQCSZDSEBDNQCO-UHFFFAOYSA-N
MW277.26 g/mol
LogP1.16
Rot. Bonds6

About 1-(trifluoromethylsulfonylamino)butan-2-yl propanoate

1-(trifluoromethylsulfonylamino)butan-2-yl propanoate (PubChem CID 90142807) has the molecular formula C8H14F3NO4S and a molecular weight of 277.26 g/mol. Its IUPAC name is 1-(trifluoromethylsulfonylamino)butan-2-yl propanoate.

Molecular Properties

Compound Name1-(trifluoromethylsulfonylamino)butan-2-yl propanoate
PubChem CID90142807
Molecular FormulaC8H14F3NO4S
Molecular Weight277.26 g/mol
Exact Mass277.06
IUPAC Name1-(trifluoromethylsulfonylamino)butan-2-yl propanoate
SMILESCCC(=O)OC(CC)CNS(=O)(=O)C(F)(F)F
InChIInChI=1S/C8H14F3NO4S/c1-3-6(16-7(13)4-2)5-12-17(14,15)8(9,10)11/h6,12H,3-5H2,1-2H3
InChIKeyYQCSZDSEBDNQCO-UHFFFAOYSA-N
XLogP1.16
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.26
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-acetamidobutan-2-yl propanoate
CID 143006840
1-(trifluoromethylsulfonylamino)propan-2-yl prop-2-enoate
CID 134465567
3-methyl-4-(trifluoromethylsulfonylamino)butanoic acid
CID 81066675
tert-butyl 3-propanoyloxypentanoate
CID 19889267
methyl 4-(trifluoromethylsulfonylamino)butanoate chloride
CID 157091886
N-[(1-ethylpyrrolidin-1-ium-1-yl)methyl]-1,1,1-trifluoromethanesulfonamide
CID 157046046
1-acetyloxybutan-2-yl propanoate;2-acetyloxybutyl propanoate
CID 158582642
1,3-diacetyloxypropan-2-yl propanoate
CID 90139803
N-[3-ethoxy-4-(trifluoromethylsulfonylamino)butyl]benzamide
CID 134466629
5-propanoyloxyheptanoic acid
CID 122451492
methyl 3,4-di(propanoyloxy)butanoate
CID 139957469
methyl propanoate;sulfuryl difluoride
CID 146421317

Frequently Asked Questions

What is the IUPAC name of 1-(trifluoromethylsulfonylamino)butan-2-yl propanoate?
The IUPAC name of 1-(trifluoromethylsulfonylamino)butan-2-yl propanoate (CID 90142807) is 1-(trifluoromethylsulfonylamino)butan-2-yl propanoate.
What is the SMILES notation for 1-(trifluoromethylsulfonylamino)butan-2-yl propanoate?
The canonical SMILES for 1-(trifluoromethylsulfonylamino)butan-2-yl propanoate is CCC(=O)OC(CC)CNS(=O)(=O)C(F)(F)F.
What is the InChIKey of 1-(trifluoromethylsulfonylamino)butan-2-yl propanoate?
The InChIKey is YQCSZDSEBDNQCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14F3NO4S/c1-3-6(16-7(13)4-2)5-12-17(14,15)8(9,10)11/h6,12H,3-5H2,1-2H3.
What are the key properties of 1-(trifluoromethylsulfonylamino)butan-2-yl propanoate?
1-(trifluoromethylsulfonylamino)butan-2-yl propanoate has a molecular weight of 277.26 g/mol, XLogP of 1.16, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(trifluoromethylsulfonylamino)butan-2-yl propanoate is sourced from PubChem (CID 90142807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).