methyl 3-(difluoromethylsulfonylamino)propanoate

C5H9F2NO4S — CID 61295001

IUPACmethyl 3-(difluoromethylsulfonylamino)propanoate
SMILESCOC(=O)CCNS(=O)(=O)C(F)F
InChIInChI=1S/C5H9F2NO4S/c1-12-4(9)2-3-8-13(10,11)5(6)7/h5,8H,2-3H2,1H3
InChIKeyLPINLOHGNSEYBL-UHFFFAOYSA-N
MW217.19 g/mol
LogP-0.31
Rot. Bonds5

About methyl 3-(difluoromethylsulfonylamino)propanoate

methyl 3-(difluoromethylsulfonylamino)propanoate (PubChem CID 61295001) has the molecular formula C5H9F2NO4S and a molecular weight of 217.19 g/mol. Its IUPAC name is methyl 3-(difluoromethylsulfonylamino)propanoate.

Molecular Properties

Compound Namemethyl 3-(difluoromethylsulfonylamino)propanoate
PubChem CID61295001
Molecular FormulaC5H9F2NO4S
Molecular Weight217.19 g/mol
Exact Mass217.02
IUPAC Namemethyl 3-(difluoromethylsulfonylamino)propanoate
SMILESCOC(=O)CCNS(=O)(=O)C(F)F
InChIInChI=1S/C5H9F2NO4S/c1-12-4(9)2-3-8-13(10,11)5(6)7/h5,8H,2-3H2,1H3
InChIKeyLPINLOHGNSEYBL-UHFFFAOYSA-N
XLogP-0.31
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.19
LogP ≤ 5-0.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(R)-Methyl 2-methyl-3-(trifluoromethylsulfonamido)propanoate
CID 72183471
Methyl 2,2-dimethyl-3-{[(trifluoromethyl)sulfonyl]amino}propanoate
CID 86608476
Methyl 2-(2,2-difluoroethylsulfamoyl)acetate
CID 141238521
[(3-Methoxy-3-oxopropyl)amino]-oxido-(trifluoromethyl)sulfanium
CID 175011779
2-Fluoro-3-(methanesulfonamido)propanoic acid
CID 177752562
3-(Difluoromethylsulfonylamino)propanoic acid
CID 28606616
Methyl 3-(trifluoromethylsulfonylamino)propanoate
CID 61294834
Methyl 2-(difluoromethylsulfonylamino)propanoate
CID 61501757
Methyl 3-[difluoromethylsulfonyl(methyl)amino]propanoate
CID 61587686
Ethyl 3-(difluoromethylsulfonylamino)propanoate
CID 61958879
Ethyl 3-(trifluoromethylsulfonylamino)propanoate
CID 61961022
3-(Difluoromethylsulfonylamino)-2-methylpropanoic acid
CID 62675169

Frequently Asked Questions

What is the IUPAC name of methyl 3-(difluoromethylsulfonylamino)propanoate?
The IUPAC name of methyl 3-(difluoromethylsulfonylamino)propanoate (CID 61295001) is methyl 3-(difluoromethylsulfonylamino)propanoate.
What is the SMILES notation for methyl 3-(difluoromethylsulfonylamino)propanoate?
The canonical SMILES for methyl 3-(difluoromethylsulfonylamino)propanoate is COC(=O)CCNS(=O)(=O)C(F)F.
What is the InChIKey of methyl 3-(difluoromethylsulfonylamino)propanoate?
The InChIKey is LPINLOHGNSEYBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9F2NO4S/c1-12-4(9)2-3-8-13(10,11)5(6)7/h5,8H,2-3H2,1H3.
What are the key properties of methyl 3-(difluoromethylsulfonylamino)propanoate?
methyl 3-(difluoromethylsulfonylamino)propanoate has a molecular weight of 217.19 g/mol, XLogP of -0.31, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(difluoromethylsulfonylamino)propanoate is sourced from PubChem (CID 61295001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).