(9-methyl-3-thia-9-azabicyclo[3.3.1]nonan-7-yl) 2,2-difluoropropanoate

C11H17F2NO2S — CID 71232342

IUPAC(9-methyl-3-thia-9-azabicyclo[3.3.1]nonan-7-yl) 2,2-difluoropropanoate
SMILESCN1C2CSCC1CC(OC(=O)C(C)(F)F)C2
InChIInChI=1S/C11H17F2NO2S/c1-11(12,13)10(15)16-9-3-7-5-17-6-8(4-9)14(7)2/h7-9H,3-6H2,1-2H3
InChIKeyFPTATHJQCIYFOU-UHFFFAOYSA-N
MW265.32 g/mol
LogP1.76
Rot. Bonds2

About (9-methyl-3-thia-9-azabicyclo[3.3.1]nonan-7-yl) 2,2-difluoropropanoate

(9-methyl-3-thia-9-azabicyclo[3.3.1]nonan-7-yl) 2,2-difluoropropanoate (PubChem CID 71232342) has the molecular formula C11H17F2NO2S and a molecular weight of 265.32 g/mol. Its IUPAC name is (9-methyl-3-thia-9-azabicyclo[3.3.1]nonan-7-yl) 2,2-difluoropropanoate.

Molecular Properties

Compound Name(9-methyl-3-thia-9-azabicyclo[3.3.1]nonan-7-yl) 2,2-difluoropropanoate
PubChem CID71232342
Molecular FormulaC11H17F2NO2S
Molecular Weight265.32 g/mol
Exact Mass265.09
IUPAC Name(9-methyl-3-thia-9-azabicyclo[3.3.1]nonan-7-yl) 2,2-difluoropropanoate
SMILESCN1C2CSCC1CC(OC(=O)C(C)(F)F)C2
InChIInChI=1S/C11H17F2NO2S/c1-11(12,13)10(15)16-9-3-7-5-17-6-8(4-9)14(7)2/h7-9H,3-6H2,1-2H3
InChIKeyFPTATHJQCIYFOU-UHFFFAOYSA-N
XLogP1.76
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.32
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl) 2,2-difluoropropanoate
CID 71232343
(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 2,2-dimethylpropanoate
CID 78092709
6-methyl-3-thia-6-azabicyclo[3.1.1]heptane
CID 121425560
[3,5-bis[(2-bromo-2-methylpropanoyl)oxy]cyclohexyl] 2-bromo-2-methylpropanoate
CID 58637398
(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 2,2-bis(3,4-dimethoxyphenyl)-2-hydroxyacetate
CID 68539595
[3-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxycarbonyloxy]-1-adamantyl]methyl 2,2-difluoropropanoate
CID 71232332
[3-(2-bicyclo[2.2.1]heptanyl)cyclopentyl] 2,2-difluoropropanoate
CID 159476468
(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) (2S)-4,4,4-trifluoro-2-methyl-2-(3-methylphenyl)butanoate
CID 155040367
(1,2,6-trimethylpiperidin-4-yl) 2,2-dimethylbutanoate
CID 58545307
(5-hydroxy-2-adamantyl) 2,2-difluoropropanoate
CID 58108063
(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl) carbonochloridate;hydrochloride
CID 19426705
tert-butyl 3-thia-6-azabicyclo[3.1.1]heptane-6-carboxylate
CID 102218592

Frequently Asked Questions

What is the IUPAC name of (9-methyl-3-thia-9-azabicyclo[3.3.1]nonan-7-yl) 2,2-difluoropropanoate?
The IUPAC name of (9-methyl-3-thia-9-azabicyclo[3.3.1]nonan-7-yl) 2,2-difluoropropanoate (CID 71232342) is (9-methyl-3-thia-9-azabicyclo[3.3.1]nonan-7-yl) 2,2-difluoropropanoate.
What is the SMILES notation for (9-methyl-3-thia-9-azabicyclo[3.3.1]nonan-7-yl) 2,2-difluoropropanoate?
The canonical SMILES for (9-methyl-3-thia-9-azabicyclo[3.3.1]nonan-7-yl) 2,2-difluoropropanoate is CN1C2CSCC1CC(OC(=O)C(C)(F)F)C2.
What is the InChIKey of (9-methyl-3-thia-9-azabicyclo[3.3.1]nonan-7-yl) 2,2-difluoropropanoate?
The InChIKey is FPTATHJQCIYFOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17F2NO2S/c1-11(12,13)10(15)16-9-3-7-5-17-6-8(4-9)14(7)2/h7-9H,3-6H2,1-2H3.
What are the key properties of (9-methyl-3-thia-9-azabicyclo[3.3.1]nonan-7-yl) 2,2-difluoropropanoate?
(9-methyl-3-thia-9-azabicyclo[3.3.1]nonan-7-yl) 2,2-difluoropropanoate has a molecular weight of 265.32 g/mol, XLogP of 1.76, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (9-methyl-3-thia-9-azabicyclo[3.3.1]nonan-7-yl) 2,2-difluoropropanoate is sourced from PubChem (CID 71232342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).