2-[hydroxy(trifluoromethylsulfonyl)amino]propyl adamantane-1-carboxylate

C15H22F3NO5S — CID 89449458

IUPAC2-[hydroxy(trifluoromethylsulfonyl)amino]propyl adamantane-1-carboxylate
SMILESCC(COC(=O)C12CC3CC(CC(C3)C1)C2)N(O)S(=O)(=O)C(F)(F)F
InChIInChI=1S/C15H22F3NO5S/c1-9(19(21)25(22,23)15(16,17)18)8-24-13(20)14-5-10-2-11(6-14)4-12(3-10)7-14/h9-12,21H,2-8H2,1H3
InChIKeyXQHDRYDRGYIYQG-UHFFFAOYSA-N
MW385.40 g/mol
LogP2.68
Rot. Bonds5

About 2-[hydroxy(trifluoromethylsulfonyl)amino]propyl adamantane-1-carboxylate

2-[hydroxy(trifluoromethylsulfonyl)amino]propyl adamantane-1-carboxylate (PubChem CID 89449458) has the molecular formula C15H22F3NO5S and a molecular weight of 385.40 g/mol. Its IUPAC name is 2-[hydroxy(trifluoromethylsulfonyl)amino]propyl adamantane-1-carboxylate.

Molecular Properties

Compound Name2-[hydroxy(trifluoromethylsulfonyl)amino]propyl adamantane-1-carboxylate
PubChem CID89449458
Molecular FormulaC15H22F3NO5S
Molecular Weight385.40 g/mol
Exact Mass385.12
IUPAC Name2-[hydroxy(trifluoromethylsulfonyl)amino]propyl adamantane-1-carboxylate
SMILESCC(COC(=O)C12CC3CC(CC(C3)C1)C2)N(O)S(=O)(=O)C(F)(F)F
InChIInChI=1S/C15H22F3NO5S/c1-9(19(21)25(22,23)15(16,17)18)8-24-13(20)14-5-10-2-11(6-14)4-12(3-10)7-14/h9-12,21H,2-8H2,1H3
InChIKeyXQHDRYDRGYIYQG-UHFFFAOYSA-N
XLogP2.68
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.40
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[hydroxy(trifluoromethylsulfanyl)amino]propyl adamantane-1-carboxylate
CID 162606444
[2-oxo-2-(trifluoromethylsulfonylamino)ethyl] adamantane-1-carboxylate
CID 58030646
sodium;2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonic acid;hydride
CID 173039434
2-(adamantane-1-carbonyloxy)-1,1-difluoropropane-1-sulfonic acid
CID 58133236
(2-bromo-2,2-difluoroethyl) adamantane-1-carboxylate
CID 59185161
5,6-bis(adamantane-1-carbonyloxy)-1,1,2,2-tetrafluorohexane-1-sulfonic acid
CID 89285717
2-[[5-[3-(adamantane-1-carbonyloxy)-2-hydroxypropoxy]carbonyl-2-adamantyl]oxy]-1,1-difluoro-2-oxoethanesulfonic acid
CID 89408594
2-fluorobutan-2-yl adamantane-1-carboxylate
CID 158975726
3,3,4,4-tetrafluoropentyl adamantane-1-carboxylate
CID 58122770
3-fluoropentyl adamantane-1-carboxylate
CID 131973007
[2-(adamantane-1-carbonyloxy)-3-(2,2,2-trifluoroethylamino)propyl] adamantane-1-carboxylate
CID 67966975
4-(adamantane-1-carbonyloxy)-2,2-difluorobutanoic acid
CID 170225372

Frequently Asked Questions

What is the IUPAC name of 2-[hydroxy(trifluoromethylsulfonyl)amino]propyl adamantane-1-carboxylate?
The IUPAC name of 2-[hydroxy(trifluoromethylsulfonyl)amino]propyl adamantane-1-carboxylate (CID 89449458) is 2-[hydroxy(trifluoromethylsulfonyl)amino]propyl adamantane-1-carboxylate.
What is the SMILES notation for 2-[hydroxy(trifluoromethylsulfonyl)amino]propyl adamantane-1-carboxylate?
The canonical SMILES for 2-[hydroxy(trifluoromethylsulfonyl)amino]propyl adamantane-1-carboxylate is CC(COC(=O)C12CC3CC(CC(C3)C1)C2)N(O)S(=O)(=O)C(F)(F)F.
What is the InChIKey of 2-[hydroxy(trifluoromethylsulfonyl)amino]propyl adamantane-1-carboxylate?
The InChIKey is XQHDRYDRGYIYQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22F3NO5S/c1-9(19(21)25(22,23)15(16,17)18)8-24-13(20)14-5-10-2-11(6-14)4-12(3-10)7-14/h9-12,21H,2-8H2,1H3.
What are the key properties of 2-[hydroxy(trifluoromethylsulfonyl)amino]propyl adamantane-1-carboxylate?
2-[hydroxy(trifluoromethylsulfonyl)amino]propyl adamantane-1-carboxylate has a molecular weight of 385.40 g/mol, XLogP of 2.68, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[hydroxy(trifluoromethylsulfonyl)amino]propyl adamantane-1-carboxylate is sourced from PubChem (CID 89449458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).