[2-(3,3-difluoro-3-sulfanylpropoxy)-1,1,1-trifluoro-3-oxo-3-(2-oxopropylamino)propan-2-yl] 2-methylprop-2-enoate

C13H16F5NO5S — CID 88551658

IUPAC[2-(3,3-difluoro-3-sulfanylpropoxy)-1,1,1-trifluoro-3-oxo-3-(2-oxopropylamino)propan-2-yl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(OCCC(F)(F)S)(C(=O)NCC(C)=O)C(F)(F)F
InChIInChI=1S/C13H16F5NO5S/c1-7(2)9(21)24-12(13(16,17)18,10(22)19-6-8(3)20)23-5-4-11(14,15)25/h25H,1,4-6H2,2-3H3,(H,19,22)
InChIKeyGNUQHJQJYLOLBX-UHFFFAOYSA-N
MW393.33 g/mol
LogP2.00
Rot. Bonds9

About [2-(3,3-difluoro-3-sulfanylpropoxy)-1,1,1-trifluoro-3-oxo-3-(2-oxopropylamino)propan-2-yl] 2-methylprop-2-enoate

[2-(3,3-difluoro-3-sulfanylpropoxy)-1,1,1-trifluoro-3-oxo-3-(2-oxopropylamino)propan-2-yl] 2-methylprop-2-enoate (PubChem CID 88551658) has the molecular formula C13H16F5NO5S and a molecular weight of 393.33 g/mol. Its IUPAC name is [2-(3,3-difluoro-3-sulfanylpropoxy)-1,1,1-trifluoro-3-oxo-3-(2-oxopropylamino)propan-2-yl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[2-(3,3-difluoro-3-sulfanylpropoxy)-1,1,1-trifluoro-3-oxo-3-(2-oxopropylamino)propan-2-yl] 2-methylprop-2-enoate
PubChem CID88551658
Molecular FormulaC13H16F5NO5S
Molecular Weight393.33 g/mol
Exact Mass393.07
IUPAC Name[2-(3,3-difluoro-3-sulfanylpropoxy)-1,1,1-trifluoro-3-oxo-3-(2-oxopropylamino)propan-2-yl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(OCCC(F)(F)S)(C(=O)NCC(C)=O)C(F)(F)F
InChIInChI=1S/C13H16F5NO5S/c1-7(2)9(21)24-12(13(16,17)18,10(22)19-6-8(3)20)23-5-4-11(14,15)25/h25H,1,4-6H2,2-3H3,(H,19,22)
InChIKeyGNUQHJQJYLOLBX-UHFFFAOYSA-N
XLogP2.00
TPSA81.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.33
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1,1,2,2-tetrafluoro-4-[1,1,1-trifluoro-2-(2-fluoroprop-2-enoyloxy)-3-oxo-3-(2-oxopropylamino)propan-2-yl]oxybutane-1-sulfonic acid
CID 140614716
3-[3-(ethylamino)-1,1,1-trifluoro-2-(2-methylprop-2-enoyloxy)-3-oxopropan-2-yl]oxy-1,1-difluoropropane-1-sulfonate
CID 140614382
4-[3-(ethylamino)-1,1,1-trifluoro-2-(2-methylprop-2-enoyloxy)-3-oxopropan-2-yl]oxy-1,1,2,2-tetrafluorobutane-1-sulfonic acid
CID 140614307
[2-(3,3-difluoro-3-sulfanylpropoxy)-1,1,1-trifluoro-3-oxo-3-(propylamino)propan-2-yl] prop-2-enoate
CID 88551954
1,1,2,2-tetrafluoro-4-[1,1,1-trifluoro-2-(2-methylprop-2-enoyloxy)-3-(2-methylpropylamino)-3-oxopropan-2-yl]oxybutane-1-sulfonate
CID 140614112
1,1,2,2-tetrafluoro-5-[1,1,1-trifluoro-2-(2-methylprop-2-enoyloxy)-3-oxo-3-(propylamino)propan-2-yl]oxypentane-1-sulfonate
CID 140614347
2-[3-(ethylamino)-1,1,1-trifluoro-2-(2-methylprop-2-enoyloxy)-3-oxopropan-2-yl]oxy-1,1-difluoroethanesulfonate
CID 140614477
[3-(ethylamino)-1,1,1-trifluoro-3-oxo-2-(5,5,6-trifluoro-6-sulfanylhexoxy)propan-2-yl] 2-(trifluoromethyl)prop-2-enoate
CID 88551934
4-[3-ethoxy-1,1,1-trifluoro-2-(2-methylprop-2-enoyloxy)-3-oxopropan-2-yl]oxy-1,1,2,2-tetrafluorobutane-1-sulfonate
CID 140614401
1,1,2,2-tetrafluoro-6-[1,1,1-trifluoro-3-methoxy-2-(2-methylprop-2-enoyloxy)-3-oxopropan-2-yl]oxyhexane-1-sulfonate
CID 140613983
1,1,2,2-tetrafluoro-4-[1,1,1-trifluoro-2-(2-methylprop-2-enoyloxy)-3-(2-methylpropoxy)-3-oxopropan-2-yl]oxybutane-1-sulfonic acid
CID 140614604
1,1,2,2-tetrafluoro-4-[1,1,1-trifluoro-2-(2-methylprop-2-enoyloxy)-3-oxo-3-(1,1,1-trifluoropropan-2-yloxy)propan-2-yl]oxybutane-1-sulfonic acid
CID 157238380

Frequently Asked Questions

What is the IUPAC name of [2-(3,3-difluoro-3-sulfanylpropoxy)-1,1,1-trifluoro-3-oxo-3-(2-oxopropylamino)propan-2-yl] 2-methylprop-2-enoate?
The IUPAC name of [2-(3,3-difluoro-3-sulfanylpropoxy)-1,1,1-trifluoro-3-oxo-3-(2-oxopropylamino)propan-2-yl] 2-methylprop-2-enoate (CID 88551658) is [2-(3,3-difluoro-3-sulfanylpropoxy)-1,1,1-trifluoro-3-oxo-3-(2-oxopropylamino)propan-2-yl] 2-methylprop-2-enoate.
What is the SMILES notation for [2-(3,3-difluoro-3-sulfanylpropoxy)-1,1,1-trifluoro-3-oxo-3-(2-oxopropylamino)propan-2-yl] 2-methylprop-2-enoate?
The canonical SMILES for [2-(3,3-difluoro-3-sulfanylpropoxy)-1,1,1-trifluoro-3-oxo-3-(2-oxopropylamino)propan-2-yl] 2-methylprop-2-enoate is C=C(C)C(=O)OC(OCCC(F)(F)S)(C(=O)NCC(C)=O)C(F)(F)F.
What is the InChIKey of [2-(3,3-difluoro-3-sulfanylpropoxy)-1,1,1-trifluoro-3-oxo-3-(2-oxopropylamino)propan-2-yl] 2-methylprop-2-enoate?
The InChIKey is GNUQHJQJYLOLBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F5NO5S/c1-7(2)9(21)24-12(13(16,17)18,10(22)19-6-8(3)20)23-5-4-11(14,15)25/h25H,1,4-6H2,2-3H3,(H,19,22).
What are the key properties of [2-(3,3-difluoro-3-sulfanylpropoxy)-1,1,1-trifluoro-3-oxo-3-(2-oxopropylamino)propan-2-yl] 2-methylprop-2-enoate?
[2-(3,3-difluoro-3-sulfanylpropoxy)-1,1,1-trifluoro-3-oxo-3-(2-oxopropylamino)propan-2-yl] 2-methylprop-2-enoate has a molecular weight of 393.33 g/mol, XLogP of 2.00, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,3-difluoro-3-sulfanylpropoxy)-1,1,1-trifluoro-3-oxo-3-(2-oxopropylamino)propan-2-yl] 2-methylprop-2-enoate is sourced from PubChem (CID 88551658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).