[3-(trifluoromethylsulfonylcarbamoyl)-1-adamantyl] 2,2,3,3-tetramethylbutanoate

C20H30F3NO5S — CID 154963948

IUPAC[3-(trifluoromethylsulfonylcarbamoyl)-1-adamantyl] 2,2,3,3-tetramethylbutanoate
SMILESCC(C)(C)C(C)(C)C(=O)OC12CC3CC(C1)CC(C(=O)NS(=O)(=O)C(F)(F)F)(C3)C2
InChIInChI=1S/C20H30F3NO5S/c1-16(2,3)17(4,5)15(26)29-19-9-12-6-13(10-19)8-18(7-12,11-19)14(25)24-30(27,28)20(21,22)23/h12-13H,6-11H2,1-5H3,(H,24,25)
InChIKeyIRRGSHGQPLDJNS-UHFFFAOYSA-N
MW453.52 g/mol
LogP3.91
Rot. Bonds4

About [3-(trifluoromethylsulfonylcarbamoyl)-1-adamantyl] 2,2,3,3-tetramethylbutanoate

[3-(trifluoromethylsulfonylcarbamoyl)-1-adamantyl] 2,2,3,3-tetramethylbutanoate (PubChem CID 154963948) has the molecular formula C20H30F3NO5S and a molecular weight of 453.52 g/mol. Its IUPAC name is [3-(trifluoromethylsulfonylcarbamoyl)-1-adamantyl] 2,2,3,3-tetramethylbutanoate.

Molecular Properties

Compound Name[3-(trifluoromethylsulfonylcarbamoyl)-1-adamantyl] 2,2,3,3-tetramethylbutanoate
PubChem CID154963948
Molecular FormulaC20H30F3NO5S
Molecular Weight453.52 g/mol
Exact Mass453.18
IUPAC Name[3-(trifluoromethylsulfonylcarbamoyl)-1-adamantyl] 2,2,3,3-tetramethylbutanoate
SMILESCC(C)(C)C(C)(C)C(=O)OC12CC3CC(C1)CC(C(=O)NS(=O)(=O)C(F)(F)F)(C3)C2
InChIInChI=1S/C20H30F3NO5S/c1-16(2,3)17(4,5)15(26)29-19-9-12-6-13(10-19)8-18(7-12,11-19)14(25)24-30(27,28)20(21,22)23/h12-13H,6-11H2,1-5H3,(H,24,25)
InChIKeyIRRGSHGQPLDJNS-UHFFFAOYSA-N
XLogP3.91
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.52
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [3-(trifluoromethylsulfonylcarbamoyl)-1-adamantyl] 2,2,3,3-tetramethylbutanoate with MolForge

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Related Compounds

[3-(trifluoromethylsulfonylamino)-1-adamantyl] acetate
CID 123322608
[3-(acetylcarbamoyl)-1-adamantyl] 3,3,3-trifluoro-2-methylpropanoate
CID 163871504
3-[2-methyl-2-(trifluoromethyl)butanoyl]oxyadamantane-1-carboxylic acid
CID 121355082
N-(1,1,3,3,3-pentafluoropropylsulfonyl)adamantane-1-carboxamide
CID 161272172
[3-[1,1,2,2,3,3-hexafluoro-3-(trifluoromethylsulfonylsulfamoyl)propyl]sulfonyloxy-1-adamantyl] 2,2-dimethylbutanoate
CID 88542744
2-[3-[2,3-bis(dimethyl-λ3-iodanyl)-2-methylpropanoyl]oxyadamantane-1-carbonyl]oxy-1,1-difluoroethanesulfonic acid
CID 162613709
2-[3-(adamantane-1-carbonyloxy)adamantane-1-carbonyl]oxy-1,1-difluoroethanesulfonate
CID 156681635
[4,4-difluoro-3-(trifluoromethyl)pentyl] 3-(2,2-dimethylbutanoyloxy)adamantane-1-carboxylate
CID 176774433
1-(1-adamantyloxy)-2-fluoro-1-oxobutane-2-sulfonic acid
CID 121382069
1-(1-adamantylmethoxy)ethyl 3-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate
CID 89089934
[2-oxo-2-(trifluoromethylsulfonylamino)ethyl] adamantane-1-carboxylate
CID 58030646
[3-(2,2,2-trifluoroacetyl)oxy-1-adamantyl] 2-methylprop-2-enoate
CID 58079089

Frequently Asked Questions

What is the IUPAC name of [3-(trifluoromethylsulfonylcarbamoyl)-1-adamantyl] 2,2,3,3-tetramethylbutanoate?
The IUPAC name of [3-(trifluoromethylsulfonylcarbamoyl)-1-adamantyl] 2,2,3,3-tetramethylbutanoate (CID 154963948) is [3-(trifluoromethylsulfonylcarbamoyl)-1-adamantyl] 2,2,3,3-tetramethylbutanoate.
What is the SMILES notation for [3-(trifluoromethylsulfonylcarbamoyl)-1-adamantyl] 2,2,3,3-tetramethylbutanoate?
The canonical SMILES for [3-(trifluoromethylsulfonylcarbamoyl)-1-adamantyl] 2,2,3,3-tetramethylbutanoate is CC(C)(C)C(C)(C)C(=O)OC12CC3CC(C1)CC(C(=O)NS(=O)(=O)C(F)(F)F)(C3)C2.
What is the InChIKey of [3-(trifluoromethylsulfonylcarbamoyl)-1-adamantyl] 2,2,3,3-tetramethylbutanoate?
The InChIKey is IRRGSHGQPLDJNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30F3NO5S/c1-16(2,3)17(4,5)15(26)29-19-9-12-6-13(10-19)8-18(7-12,11-19)14(25)24-30(27,28)20(21,22)23/h12-13H,6-11H2,1-5H3,(H,24,25).
What are the key properties of [3-(trifluoromethylsulfonylcarbamoyl)-1-adamantyl] 2,2,3,3-tetramethylbutanoate?
[3-(trifluoromethylsulfonylcarbamoyl)-1-adamantyl] 2,2,3,3-tetramethylbutanoate has a molecular weight of 453.52 g/mol, XLogP of 3.91, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(trifluoromethylsulfonylcarbamoyl)-1-adamantyl] 2,2,3,3-tetramethylbutanoate is sourced from PubChem (CID 154963948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).