[2-oxo-2-(trifluoromethylsulfonylamino)ethyl] adamantane-1-carboxylate

C14H18F3NO5S — CID 58030646

IUPAC[2-oxo-2-(trifluoromethylsulfonylamino)ethyl] adamantane-1-carboxylate
SMILESO=C(COC(=O)C12CC3CC(CC(C3)C1)C2)NS(=O)(=O)C(F)(F)F
InChIInChI=1S/C14H18F3NO5S/c15-14(16,17)24(21,22)18-11(19)7-23-12(20)13-4-8-1-9(5-13)3-10(2-8)6-13/h8-10H,1-7H2,(H,18,19)
InChIKeyWVJACJYJTSZTHO-UHFFFAOYSA-N
MW369.36 g/mol
LogP1.71
Rot. Bonds4

About [2-oxo-2-(trifluoromethylsulfonylamino)ethyl] adamantane-1-carboxylate

[2-oxo-2-(trifluoromethylsulfonylamino)ethyl] adamantane-1-carboxylate (PubChem CID 58030646) has the molecular formula C14H18F3NO5S and a molecular weight of 369.36 g/mol. Its IUPAC name is [2-oxo-2-(trifluoromethylsulfonylamino)ethyl] adamantane-1-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(trifluoromethylsulfonylamino)ethyl] adamantane-1-carboxylate
PubChem CID58030646
Molecular FormulaC14H18F3NO5S
Molecular Weight369.36 g/mol
Exact Mass369.09
IUPAC Name[2-oxo-2-(trifluoromethylsulfonylamino)ethyl] adamantane-1-carboxylate
SMILESO=C(COC(=O)C12CC3CC(CC(C3)C1)C2)NS(=O)(=O)C(F)(F)F
InChIInChI=1S/C14H18F3NO5S/c15-14(16,17)24(21,22)18-11(19)7-23-12(20)13-4-8-1-9(5-13)3-10(2-8)6-13/h8-10H,1-7H2,(H,18,19)
InChIKeyWVJACJYJTSZTHO-UHFFFAOYSA-N
XLogP1.71
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.36
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [2-oxo-2-(trifluoromethylsulfonylamino)ethyl] adamantane-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-oxo-2-(trifluoromethylsulfonylamino)ethyl] 3-ethylbicyclo[3.3.1]nonane-3-carboxylate
CID 155170621
[2-(carbamoylamino)-2-oxoethyl] adamantane-1-carboxylate
CID 4534845
[2-(methylcarbamoylamino)-2-oxoethyl] adamantane-1-carboxylate
CID 4310551
[2-(2-adamantylamino)-2-oxoethyl] adamantane-1-carboxylate
CID 7514400
[2-(1-adamantylmethoxysulfonylsulfamoyl)-2,2-difluoroethyl] adamantane-1-carboxylate
CID 122661216
sodium;2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonic acid;hydride
CID 173039434
[2-(cyclooctylamino)-2-oxoethyl] adamantane-1-carboxylate
CID 23761708
(2-bromo-2,2-difluoroethyl) adamantane-1-carboxylate
CID 59185161
2-[hydroxy(trifluoromethylsulfonyl)amino]propyl adamantane-1-carboxylate
CID 89449458
4-[2-(adamantane-1-carbonyloxy)acetyl]oxy-1,1,2-trifluorobutane-1-sulfonic acid
CID 122692800
[2-(2-fluoroanilino)-2-oxoethyl] adamantane-1-carboxylate
CID 5008790
4-(adamantane-1-carbonyloxy)-2,2-difluorobutanoic acid
CID 170225372

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(trifluoromethylsulfonylamino)ethyl] adamantane-1-carboxylate?
The IUPAC name of [2-oxo-2-(trifluoromethylsulfonylamino)ethyl] adamantane-1-carboxylate (CID 58030646) is [2-oxo-2-(trifluoromethylsulfonylamino)ethyl] adamantane-1-carboxylate.
What is the SMILES notation for [2-oxo-2-(trifluoromethylsulfonylamino)ethyl] adamantane-1-carboxylate?
The canonical SMILES for [2-oxo-2-(trifluoromethylsulfonylamino)ethyl] adamantane-1-carboxylate is O=C(COC(=O)C12CC3CC(CC(C3)C1)C2)NS(=O)(=O)C(F)(F)F.
What is the InChIKey of [2-oxo-2-(trifluoromethylsulfonylamino)ethyl] adamantane-1-carboxylate?
The InChIKey is WVJACJYJTSZTHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F3NO5S/c15-14(16,17)24(21,22)18-11(19)7-23-12(20)13-4-8-1-9(5-13)3-10(2-8)6-13/h8-10H,1-7H2,(H,18,19).
What are the key properties of [2-oxo-2-(trifluoromethylsulfonylamino)ethyl] adamantane-1-carboxylate?
[2-oxo-2-(trifluoromethylsulfonylamino)ethyl] adamantane-1-carboxylate has a molecular weight of 369.36 g/mol, XLogP of 1.71, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(trifluoromethylsulfonylamino)ethyl] adamantane-1-carboxylate is sourced from PubChem (CID 58030646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).