(2,6-diacetyloxypiperidin-4-yl) 2,2-difluoro-2-sulfanylacetate

C11H15F2NO6S — CID 88872559

IUPAC(2,6-diacetyloxypiperidin-4-yl) 2,2-difluoro-2-sulfanylacetate
SMILESCC(=O)OC1CC(OC(=O)C(F)(F)S)CC(OC(C)=O)N1
InChIInChI=1S/C11H15F2NO6S/c1-5(15)18-8-3-7(20-10(17)11(12,13)21)4-9(14-8)19-6(2)16/h7-9,14,21H,3-4H2,1-2H3
InChIKeyZAUCSZPWBXBSSV-UHFFFAOYSA-N
MW327.31 g/mol
LogP0.58
Rot. Bonds4

About (2,6-diacetyloxypiperidin-4-yl) 2,2-difluoro-2-sulfanylacetate

(2,6-diacetyloxypiperidin-4-yl) 2,2-difluoro-2-sulfanylacetate (PubChem CID 88872559) has the molecular formula C11H15F2NO6S and a molecular weight of 327.31 g/mol. Its IUPAC name is (2,6-diacetyloxypiperidin-4-yl) 2,2-difluoro-2-sulfanylacetate.

Molecular Properties

Compound Name(2,6-diacetyloxypiperidin-4-yl) 2,2-difluoro-2-sulfanylacetate
PubChem CID88872559
Molecular FormulaC11H15F2NO6S
Molecular Weight327.31 g/mol
Exact Mass327.06
IUPAC Name(2,6-diacetyloxypiperidin-4-yl) 2,2-difluoro-2-sulfanylacetate
SMILESCC(=O)OC1CC(OC(=O)C(F)(F)S)CC(OC(C)=O)N1
InChIInChI=1S/C11H15F2NO6S/c1-5(15)18-8-3-7(20-10(17)11(12,13)21)4-9(14-8)19-6(2)16/h7-9,14,21H,3-4H2,1-2H3
InChIKeyZAUCSZPWBXBSSV-UHFFFAOYSA-N
XLogP0.58
TPSA90.93 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.31
LogP ≤ 50.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

[(1R,5S)-7-acetyloxy-3-bicyclo[3.3.1]nonanyl] 2,2,2-trifluoroacetate
CID 10661430
[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl] acetate
CID 70197099
[3,5-bis[(2-bromo-2-methylpropanoyl)oxy]cyclohexyl] 2-bromo-2-methylpropanoate
CID 58637398
[(1R,3S)-3-acetyloxy-5-bromocyclohexyl] acetate
CID 134901795
[(1R,2S,4R,5S)-2,4,5-triacetyloxycyclohexyl] acetate
CID 12026265
2,3,3a,4,5,6,7,7a-octahydro-1H-inden-2-yl acetate
CID 142155546
2-bicyclo[1.1.1]pentanyl acetate
CID 23270357
[3-(2-oxopropyl)cyclopentyl] acetate
CID 71394247
(3,4-dimethylcyclohexyl) 3,3,3-trifluoro-2,2-bis(trifluoromethyl)propanoate
CID 71672693
[(1S,3S,5S,6R)-3-chloro-8-azabicyclo[3.2.1]octan-6-yl] acetate
CID 130870380
[(2S,3S,5R,6R)-2,3,4,5,6-pentachlorocyclohexyl] acetate
CID 101132735
[(1R,2R,3R,4R)-2,3,4-triacetyloxycyclopentyl] acetate
CID 101209546

Frequently Asked Questions

What is the IUPAC name of (2,6-diacetyloxypiperidin-4-yl) 2,2-difluoro-2-sulfanylacetate?
The IUPAC name of (2,6-diacetyloxypiperidin-4-yl) 2,2-difluoro-2-sulfanylacetate (CID 88872559) is (2,6-diacetyloxypiperidin-4-yl) 2,2-difluoro-2-sulfanylacetate.
What is the SMILES notation for (2,6-diacetyloxypiperidin-4-yl) 2,2-difluoro-2-sulfanylacetate?
The canonical SMILES for (2,6-diacetyloxypiperidin-4-yl) 2,2-difluoro-2-sulfanylacetate is CC(=O)OC1CC(OC(=O)C(F)(F)S)CC(OC(C)=O)N1.
What is the InChIKey of (2,6-diacetyloxypiperidin-4-yl) 2,2-difluoro-2-sulfanylacetate?
The InChIKey is ZAUCSZPWBXBSSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F2NO6S/c1-5(15)18-8-3-7(20-10(17)11(12,13)21)4-9(14-8)19-6(2)16/h7-9,14,21H,3-4H2,1-2H3.
What are the key properties of (2,6-diacetyloxypiperidin-4-yl) 2,2-difluoro-2-sulfanylacetate?
(2,6-diacetyloxypiperidin-4-yl) 2,2-difluoro-2-sulfanylacetate has a molecular weight of 327.31 g/mol, XLogP of 0.58, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-diacetyloxypiperidin-4-yl) 2,2-difluoro-2-sulfanylacetate is sourced from PubChem (CID 88872559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).