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

C15H19F5NO7S- — CID 140614717

IUPAC1,1-difluoro-3-[1,1,1-trifluoro-2-(2-methylprop-2-enoyloxy)-3-oxo-3-piperidin-1-ylpropan-2-yl]oxypropane-1-sulfonate
SMILESC=C(C)C(=O)OC(OCCC(F)(F)S(=O)(=O)[O-])(C(=O)N1CCCCC1)C(F)(F)F
InChIInChI=1S/C15H20F5NO7S/c1-10(2)11(22)28-14(15(18,19)20,12(23)21-7-4-3-5-8-21)27-9-6-13(16,17)29(24,25)26/h1,3-9H2,2H3,(H,24,25,26)/p-1
InChIKeyNBJITXBFNGOPCZ-UHFFFAOYSA-M
MW452.37 g/mol
LogP1.92
Rot. Bonds8

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

1,1-difluoro-3-[1,1,1-trifluoro-2-(2-methylprop-2-enoyloxy)-3-oxo-3-piperidin-1-ylpropan-2-yl]oxypropane-1-sulfonate (PubChem CID 140614717) has the molecular formula C15H19F5NO7S- and a molecular weight of 452.37 g/mol. Its IUPAC name is 1,1-difluoro-3-[1,1,1-trifluoro-2-(2-methylprop-2-enoyloxy)-3-oxo-3-piperidin-1-ylpropan-2-yl]oxypropane-1-sulfonate.

Molecular Properties

Compound Name1,1-difluoro-3-[1,1,1-trifluoro-2-(2-methylprop-2-enoyloxy)-3-oxo-3-piperidin-1-ylpropan-2-yl]oxypropane-1-sulfonate
PubChem CID140614717
Molecular FormulaC15H19F5NO7S-
Molecular Weight452.37 g/mol
Exact Mass452.08
IUPAC Name1,1-difluoro-3-[1,1,1-trifluoro-2-(2-methylprop-2-enoyloxy)-3-oxo-3-piperidin-1-ylpropan-2-yl]oxypropane-1-sulfonate
SMILESC=C(C)C(=O)OC(OCCC(F)(F)S(=O)(=O)[O-])(C(=O)N1CCCCC1)C(F)(F)F
InChIInChI=1S/C15H20F5NO7S/c1-10(2)11(22)28-14(15(18,19)20,12(23)21-7-4-3-5-8-21)27-9-6-13(16,17)29(24,25)26/h1,3-9H2,2H3,(H,24,25,26)/p-1
InChIKeyNBJITXBFNGOPCZ-UHFFFAOYSA-M
XLogP1.92
TPSA113.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.37
LogP ≤ 51.92
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-3-[1,1,1-trifluoro-2-(2-methylprop-2-enoyloxy)-3-oxo-3-piperidin-1-ylpropan-2-yl]oxypropane-1-sulfonate?
The IUPAC name of 1,1-difluoro-3-[1,1,1-trifluoro-2-(2-methylprop-2-enoyloxy)-3-oxo-3-piperidin-1-ylpropan-2-yl]oxypropane-1-sulfonate (CID 140614717) is 1,1-difluoro-3-[1,1,1-trifluoro-2-(2-methylprop-2-enoyloxy)-3-oxo-3-piperidin-1-ylpropan-2-yl]oxypropane-1-sulfonate.
What is the SMILES notation for 1,1-difluoro-3-[1,1,1-trifluoro-2-(2-methylprop-2-enoyloxy)-3-oxo-3-piperidin-1-ylpropan-2-yl]oxypropane-1-sulfonate?
The canonical SMILES for 1,1-difluoro-3-[1,1,1-trifluoro-2-(2-methylprop-2-enoyloxy)-3-oxo-3-piperidin-1-ylpropan-2-yl]oxypropane-1-sulfonate is C=C(C)C(=O)OC(OCCC(F)(F)S(=O)(=O)[O-])(C(=O)N1CCCCC1)C(F)(F)F.
What is the InChIKey of 1,1-difluoro-3-[1,1,1-trifluoro-2-(2-methylprop-2-enoyloxy)-3-oxo-3-piperidin-1-ylpropan-2-yl]oxypropane-1-sulfonate?
The InChIKey is NBJITXBFNGOPCZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H20F5NO7S/c1-10(2)11(22)28-14(15(18,19)20,12(23)21-7-4-3-5-8-21)27-9-6-13(16,17)29(24,25)26/h1,3-9H2,2H3,(H,24,25,26)/p-1.
What are the key properties of 1,1-difluoro-3-[1,1,1-trifluoro-2-(2-methylprop-2-enoyloxy)-3-oxo-3-piperidin-1-ylpropan-2-yl]oxypropane-1-sulfonate?
1,1-difluoro-3-[1,1,1-trifluoro-2-(2-methylprop-2-enoyloxy)-3-oxo-3-piperidin-1-ylpropan-2-yl]oxypropane-1-sulfonate has a molecular weight of 452.37 g/mol, XLogP of 1.92, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-3-[1,1,1-trifluoro-2-(2-methylprop-2-enoyloxy)-3-oxo-3-piperidin-1-ylpropan-2-yl]oxypropane-1-sulfonate is sourced from PubChem (CID 140614717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).