2-[(3,3,4,4-tetrafluoro-4-sulfanylbutoxy)carbonylamino]ethyl 2-methylprop-2-enoate

C11H15F4NO4S — CID 89309082

IUPAC2-[(3,3,4,4-tetrafluoro-4-sulfanylbutoxy)carbonylamino]ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCNC(=O)OCCC(F)(F)C(F)(F)S
InChIInChI=1S/C11H15F4NO4S/c1-7(2)8(17)19-6-4-16-9(18)20-5-3-10(12,13)11(14,15)21/h21H,1,3-6H2,2H3,(H,16,18)
InChIKeyMZFQIMUCJDXIDE-UHFFFAOYSA-N
MW333.30 g/mol
LogP2.38
Rot. Bonds8

About 2-[(3,3,4,4-tetrafluoro-4-sulfanylbutoxy)carbonylamino]ethyl 2-methylprop-2-enoate

2-[(3,3,4,4-tetrafluoro-4-sulfanylbutoxy)carbonylamino]ethyl 2-methylprop-2-enoate (PubChem CID 89309082) has the molecular formula C11H15F4NO4S and a molecular weight of 333.30 g/mol. Its IUPAC name is 2-[(3,3,4,4-tetrafluoro-4-sulfanylbutoxy)carbonylamino]ethyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name2-[(3,3,4,4-tetrafluoro-4-sulfanylbutoxy)carbonylamino]ethyl 2-methylprop-2-enoate
PubChem CID89309082
Molecular FormulaC11H15F4NO4S
Molecular Weight333.30 g/mol
Exact Mass333.07
IUPAC Name2-[(3,3,4,4-tetrafluoro-4-sulfanylbutoxy)carbonylamino]ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCNC(=O)OCCC(F)(F)C(F)(F)S
InChIInChI=1S/C11H15F4NO4S/c1-7(2)8(17)19-6-4-16-9(18)20-5-3-10(12,13)11(14,15)21/h21H,1,3-6H2,2H3,(H,16,18)
InChIKeyMZFQIMUCJDXIDE-UHFFFAOYSA-N
XLogP2.38
TPSA64.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.30
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

3-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]propanoic acid
CID 88965929
2-[2-(propanoylamino)ethoxycarbonylamino]ethyl 2-methylprop-2-enoate
CID 167060925
2-[[2-(1,1-difluoro-2-fluorooxyethoxy)-2,2-difluoroethoxy]carbonylamino]ethyl 2-methylprop-2-enoate
CID 89368142
2-[2-[ethyl(methyl)amino]ethoxycarbonylamino]ethyl 2-methylprop-2-enoate
CID 174995899
2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]ethyl 2-tert-butyl-3,3-dimethylbutanoate
CID 123465925
2-(2-formyloxyethoxycarbonylamino)ethyl 2-methylprop-2-enoate
CID 89172590
2-(2,2-dimethylpropanoylamino)ethyl 2-methylprop-2-enoate
CID 90228448
2-(methoxycarbonylamino)ethyl 2-methylprop-2-enoate;methyl 2-methylprop-2-enoate
CID 158290359
2-(2,2,3,3,3-pentafluoropropanoylamino)ethyl 2-methylprop-2-enoate
CID 91694697
2-(propoxycarbonylamino)ethyl 2-methylprop-2-enoate;2-(propylcarbamoylamino)ethyl 2-methylprop-2-enoate;2-(propylcarbamoyloxy)ethyl 2-methylprop-2-enoate
CID 158424500
2-[2-[3-(trimethyl-λ4-sulfanyl)propoxy]ethoxycarbonylamino]ethyl 2-methylprop-2-enoate
CID 139355367
2-[2-[2-(2-hydroxyethoxymethyl)-2-[2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]ethoxymethyl]butoxy]ethoxycarbonylamino]ethyl 2-methylprop-2-enoate
CID 153289555

Frequently Asked Questions

What is the IUPAC name of 2-[(3,3,4,4-tetrafluoro-4-sulfanylbutoxy)carbonylamino]ethyl 2-methylprop-2-enoate?
The IUPAC name of 2-[(3,3,4,4-tetrafluoro-4-sulfanylbutoxy)carbonylamino]ethyl 2-methylprop-2-enoate (CID 89309082) is 2-[(3,3,4,4-tetrafluoro-4-sulfanylbutoxy)carbonylamino]ethyl 2-methylprop-2-enoate.
What is the SMILES notation for 2-[(3,3,4,4-tetrafluoro-4-sulfanylbutoxy)carbonylamino]ethyl 2-methylprop-2-enoate?
The canonical SMILES for 2-[(3,3,4,4-tetrafluoro-4-sulfanylbutoxy)carbonylamino]ethyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCNC(=O)OCCC(F)(F)C(F)(F)S.
What is the InChIKey of 2-[(3,3,4,4-tetrafluoro-4-sulfanylbutoxy)carbonylamino]ethyl 2-methylprop-2-enoate?
The InChIKey is MZFQIMUCJDXIDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F4NO4S/c1-7(2)8(17)19-6-4-16-9(18)20-5-3-10(12,13)11(14,15)21/h21H,1,3-6H2,2H3,(H,16,18).
What are the key properties of 2-[(3,3,4,4-tetrafluoro-4-sulfanylbutoxy)carbonylamino]ethyl 2-methylprop-2-enoate?
2-[(3,3,4,4-tetrafluoro-4-sulfanylbutoxy)carbonylamino]ethyl 2-methylprop-2-enoate has a molecular weight of 333.30 g/mol, XLogP of 2.38, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,3,4,4-tetrafluoro-4-sulfanylbutoxy)carbonylamino]ethyl 2-methylprop-2-enoate is sourced from PubChem (CID 89309082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).