1,1-difluoro-2-[1,1,1-trifluoro-2-(2-methylprop-2-enoyloxy)-3-oxo-3-piperidin-1-ylpropan-2-yl]oxyethanesulfonate

C14H17F5NO7S- — CID 140614284

IUPAC1,1-difluoro-2-[1,1,1-trifluoro-2-(2-methylprop-2-enoyloxy)-3-oxo-3-piperidin-1-ylpropan-2-yl]oxyethanesulfonate
SMILESC=C(C)C(=O)OC(OCC(F)(F)S(=O)(=O)[O-])(C(=O)N1CCCCC1)C(F)(F)F
InChIInChI=1S/C14H18F5NO7S/c1-9(2)10(21)27-13(14(17,18)19,11(22)20-6-4-3-5-7-20)26-8-12(15,16)28(23,24)25/h1,3-8H2,2H3,(H,23,24,25)/p-1
InChIKeyFEMLXIAWFMQPEN-UHFFFAOYSA-M
MW438.35 g/mol
LogP1.53
Rot. Bonds7

About 1,1-difluoro-2-[1,1,1-trifluoro-2-(2-methylprop-2-enoyloxy)-3-oxo-3-piperidin-1-ylpropan-2-yl]oxyethanesulfonate

1,1-difluoro-2-[1,1,1-trifluoro-2-(2-methylprop-2-enoyloxy)-3-oxo-3-piperidin-1-ylpropan-2-yl]oxyethanesulfonate (PubChem CID 140614284) has the molecular formula C14H17F5NO7S- and a molecular weight of 438.35 g/mol. Its IUPAC name is 1,1-difluoro-2-[1,1,1-trifluoro-2-(2-methylprop-2-enoyloxy)-3-oxo-3-piperidin-1-ylpropan-2-yl]oxyethanesulfonate.

Molecular Properties

Compound Name1,1-difluoro-2-[1,1,1-trifluoro-2-(2-methylprop-2-enoyloxy)-3-oxo-3-piperidin-1-ylpropan-2-yl]oxyethanesulfonate
PubChem CID140614284
Molecular FormulaC14H17F5NO7S-
Molecular Weight438.35 g/mol
Exact Mass438.07
IUPAC Name1,1-difluoro-2-[1,1,1-trifluoro-2-(2-methylprop-2-enoyloxy)-3-oxo-3-piperidin-1-ylpropan-2-yl]oxyethanesulfonate
SMILESC=C(C)C(=O)OC(OCC(F)(F)S(=O)(=O)[O-])(C(=O)N1CCCCC1)C(F)(F)F
InChIInChI=1S/C14H18F5NO7S/c1-9(2)10(21)27-13(14(17,18)19,11(22)20-6-4-3-5-7-20)26-8-12(15,16)28(23,24)25/h1,3-8H2,2H3,(H,23,24,25)/p-1
InChIKeyFEMLXIAWFMQPEN-UHFFFAOYSA-M
XLogP1.53
TPSA113.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.35
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-2-[1,1,1-trifluoro-2-(2-methylprop-2-enoyloxy)-3-oxo-3-piperidin-1-ylpropan-2-yl]oxyethanesulfonate?
The IUPAC name of 1,1-difluoro-2-[1,1,1-trifluoro-2-(2-methylprop-2-enoyloxy)-3-oxo-3-piperidin-1-ylpropan-2-yl]oxyethanesulfonate (CID 140614284) is 1,1-difluoro-2-[1,1,1-trifluoro-2-(2-methylprop-2-enoyloxy)-3-oxo-3-piperidin-1-ylpropan-2-yl]oxyethanesulfonate.
What is the SMILES notation for 1,1-difluoro-2-[1,1,1-trifluoro-2-(2-methylprop-2-enoyloxy)-3-oxo-3-piperidin-1-ylpropan-2-yl]oxyethanesulfonate?
The canonical SMILES for 1,1-difluoro-2-[1,1,1-trifluoro-2-(2-methylprop-2-enoyloxy)-3-oxo-3-piperidin-1-ylpropan-2-yl]oxyethanesulfonate is C=C(C)C(=O)OC(OCC(F)(F)S(=O)(=O)[O-])(C(=O)N1CCCCC1)C(F)(F)F.
What is the InChIKey of 1,1-difluoro-2-[1,1,1-trifluoro-2-(2-methylprop-2-enoyloxy)-3-oxo-3-piperidin-1-ylpropan-2-yl]oxyethanesulfonate?
The InChIKey is FEMLXIAWFMQPEN-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H18F5NO7S/c1-9(2)10(21)27-13(14(17,18)19,11(22)20-6-4-3-5-7-20)26-8-12(15,16)28(23,24)25/h1,3-8H2,2H3,(H,23,24,25)/p-1.
What are the key properties of 1,1-difluoro-2-[1,1,1-trifluoro-2-(2-methylprop-2-enoyloxy)-3-oxo-3-piperidin-1-ylpropan-2-yl]oxyethanesulfonate?
1,1-difluoro-2-[1,1,1-trifluoro-2-(2-methylprop-2-enoyloxy)-3-oxo-3-piperidin-1-ylpropan-2-yl]oxyethanesulfonate has a molecular weight of 438.35 g/mol, XLogP of 1.53, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-2-[1,1,1-trifluoro-2-(2-methylprop-2-enoyloxy)-3-oxo-3-piperidin-1-ylpropan-2-yl]oxyethanesulfonate is sourced from PubChem (CID 140614284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).