methyl 3-(4-amino-1,1,1-trifluorobutan-2-yl)sulfonylpropanoate

C8H14F3NO4S — CID 64697429

IUPACmethyl 3-(4-amino-1,1,1-trifluorobutan-2-yl)sulfonylpropanoate
SMILESCOC(=O)CCS(=O)(=O)C(CCN)C(F)(F)F
InChIInChI=1S/C8H14F3NO4S/c1-16-7(13)3-5-17(14,15)6(2-4-12)8(9,10)11/h6H,2-5,12H2,1H3
InChIKeyGCEXMSXBMDUPSB-UHFFFAOYSA-N
MW277.26 g/mol
LogP0.24
Rot. Bonds6

About methyl 3-(4-amino-1,1,1-trifluorobutan-2-yl)sulfonylpropanoate

methyl 3-(4-amino-1,1,1-trifluorobutan-2-yl)sulfonylpropanoate (PubChem CID 64697429) has the molecular formula C8H14F3NO4S and a molecular weight of 277.26 g/mol. Its IUPAC name is methyl 3-(4-amino-1,1,1-trifluorobutan-2-yl)sulfonylpropanoate.

Molecular Properties

Compound Namemethyl 3-(4-amino-1,1,1-trifluorobutan-2-yl)sulfonylpropanoate
PubChem CID64697429
Molecular FormulaC8H14F3NO4S
Molecular Weight277.26 g/mol
Exact Mass277.06
IUPAC Namemethyl 3-(4-amino-1,1,1-trifluorobutan-2-yl)sulfonylpropanoate
SMILESCOC(=O)CCS(=O)(=O)C(CCN)C(F)(F)F
InChIInChI=1S/C8H14F3NO4S/c1-16-7(13)3-5-17(14,15)6(2-4-12)8(9,10)11/h6H,2-5,12H2,1H3
InChIKeyGCEXMSXBMDUPSB-UHFFFAOYSA-N
XLogP0.24
TPSA86.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.26
LogP ≤ 50.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-amino-1,1,1-trifluorobutan-2-yl)sulfonylpropanoate?
The IUPAC name of methyl 3-(4-amino-1,1,1-trifluorobutan-2-yl)sulfonylpropanoate (CID 64697429) is methyl 3-(4-amino-1,1,1-trifluorobutan-2-yl)sulfonylpropanoate.
What is the SMILES notation for methyl 3-(4-amino-1,1,1-trifluorobutan-2-yl)sulfonylpropanoate?
The canonical SMILES for methyl 3-(4-amino-1,1,1-trifluorobutan-2-yl)sulfonylpropanoate is COC(=O)CCS(=O)(=O)C(CCN)C(F)(F)F.
What is the InChIKey of methyl 3-(4-amino-1,1,1-trifluorobutan-2-yl)sulfonylpropanoate?
The InChIKey is GCEXMSXBMDUPSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14F3NO4S/c1-16-7(13)3-5-17(14,15)6(2-4-12)8(9,10)11/h6H,2-5,12H2,1H3.
What are the key properties of methyl 3-(4-amino-1,1,1-trifluorobutan-2-yl)sulfonylpropanoate?
methyl 3-(4-amino-1,1,1-trifluorobutan-2-yl)sulfonylpropanoate has a molecular weight of 277.26 g/mol, XLogP of 0.24, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-amino-1,1,1-trifluorobutan-2-yl)sulfonylpropanoate is sourced from PubChem (CID 64697429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).