ethyl 3-[[2-(trifluoromethyl)oxan-4-yl]sulfonylamino]propanoate

C11H18F3NO5S — CID 138014163

IUPACethyl 3-[[2-(trifluoromethyl)oxan-4-yl]sulfonylamino]propanoate
SMILESCCOC(=O)CCNS(=O)(=O)C1CCOC(C(F)(F)F)C1
InChIInChI=1S/C11H18F3NO5S/c1-2-19-10(16)3-5-15-21(17,18)8-4-6-20-9(7-8)11(12,13)14/h8-9,15H,2-7H2,1H3
InChIKeySUHGHFXDPDYMDS-UHFFFAOYSA-N
MW333.33 g/mol
LogP0.97
Rot. Bonds6

About ethyl 3-[[2-(trifluoromethyl)oxan-4-yl]sulfonylamino]propanoate

ethyl 3-[[2-(trifluoromethyl)oxan-4-yl]sulfonylamino]propanoate (PubChem CID 138014163) has the molecular formula C11H18F3NO5S and a molecular weight of 333.33 g/mol. Its IUPAC name is ethyl 3-[[2-(trifluoromethyl)oxan-4-yl]sulfonylamino]propanoate.

Molecular Properties

Compound Nameethyl 3-[[2-(trifluoromethyl)oxan-4-yl]sulfonylamino]propanoate
PubChem CID138014163
Molecular FormulaC11H18F3NO5S
Molecular Weight333.33 g/mol
Exact Mass333.09
IUPAC Nameethyl 3-[[2-(trifluoromethyl)oxan-4-yl]sulfonylamino]propanoate
SMILESCCOC(=O)CCNS(=O)(=O)C1CCOC(C(F)(F)F)C1
InChIInChI=1S/C11H18F3NO5S/c1-2-19-10(16)3-5-15-21(17,18)8-4-6-20-9(7-8)11(12,13)14/h8-9,15H,2-7H2,1H3
InChIKeySUHGHFXDPDYMDS-UHFFFAOYSA-N
XLogP0.97
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.33
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

Ethyl 3-(4,4,4-trifluorobutylsulfonylamino)propanoate
CID 83057938
Ethyl 3-[[4-(1,1-difluoroethyl)oxan-4-yl]methylsulfonylamino]propanoate
CID 136574397
Ethyl 3-(oxan-4-ylsulfonylamino)propanoate
CID 55030973
Methyl 3-(oxan-4-ylsulfonylamino)propanoate
CID 62047919
Methyl 4-[(2-methyloxan-4-yl)sulfamoyl]butanoate
CID 113346278
3-(Oxan-2-ylmethylsulfonylamino)propanoic acid
CID 120082747

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[2-(trifluoromethyl)oxan-4-yl]sulfonylamino]propanoate?
The IUPAC name of ethyl 3-[[2-(trifluoromethyl)oxan-4-yl]sulfonylamino]propanoate (CID 138014163) is ethyl 3-[[2-(trifluoromethyl)oxan-4-yl]sulfonylamino]propanoate.
What is the SMILES notation for ethyl 3-[[2-(trifluoromethyl)oxan-4-yl]sulfonylamino]propanoate?
The canonical SMILES for ethyl 3-[[2-(trifluoromethyl)oxan-4-yl]sulfonylamino]propanoate is CCOC(=O)CCNS(=O)(=O)C1CCOC(C(F)(F)F)C1.
What is the InChIKey of ethyl 3-[[2-(trifluoromethyl)oxan-4-yl]sulfonylamino]propanoate?
The InChIKey is SUHGHFXDPDYMDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18F3NO5S/c1-2-19-10(16)3-5-15-21(17,18)8-4-6-20-9(7-8)11(12,13)14/h8-9,15H,2-7H2,1H3.
What are the key properties of ethyl 3-[[2-(trifluoromethyl)oxan-4-yl]sulfonylamino]propanoate?
ethyl 3-[[2-(trifluoromethyl)oxan-4-yl]sulfonylamino]propanoate has a molecular weight of 333.33 g/mol, XLogP of 0.97, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[2-(trifluoromethyl)oxan-4-yl]sulfonylamino]propanoate is sourced from PubChem (CID 138014163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).