6-(tricyclo[3.3.1.03,7]nonane-1-carbonyloxy)-N-(trifluoromethylsulfonyl)hexan-1-amine oxide

C17H26F3NO5S — CID 163938780

IUPAC6-(tricyclo[3.3.1.03,7]nonane-1-carbonyloxy)-N-(trifluoromethylsulfonyl)hexan-1-amine oxide
SMILESO=C(OCCCCCC[NH+]([O-])S(=O)(=O)C(F)(F)F)C12CC3CC(C1)C(C3)C2
InChIInChI=1S/C17H26F3NO5S/c18-17(19,20)27(24,25)21(23)5-3-1-2-4-6-26-15(22)16-9-12-7-13(10-16)14(8-12)11-16/h12-14,21H,1-11H2
InChIKeyRPDRSIBSAANIPP-UHFFFAOYSA-N
MW413.46 g/mol
LogP2.15
Rot. Bonds9

About 6-(tricyclo[3.3.1.03,7]nonane-1-carbonyloxy)-N-(trifluoromethylsulfonyl)hexan-1-amine oxide

6-(tricyclo[3.3.1.03,7]nonane-1-carbonyloxy)-N-(trifluoromethylsulfonyl)hexan-1-amine oxide (PubChem CID 163938780) has the molecular formula C17H26F3NO5S and a molecular weight of 413.46 g/mol. Its IUPAC name is 6-(tricyclo[3.3.1.03,7]nonane-1-carbonyloxy)-N-(trifluoromethylsulfonyl)hexan-1-amine oxide.

Molecular Properties

Compound Name6-(tricyclo[3.3.1.03,7]nonane-1-carbonyloxy)-N-(trifluoromethylsulfonyl)hexan-1-amine oxide
PubChem CID163938780
Molecular FormulaC17H26F3NO5S
Molecular Weight413.46 g/mol
Exact Mass413.15
IUPAC Name6-(tricyclo[3.3.1.03,7]nonane-1-carbonyloxy)-N-(trifluoromethylsulfonyl)hexan-1-amine oxide
SMILESO=C(OCCCCCC[NH+]([O-])S(=O)(=O)C(F)(F)F)C12CC3CC(C1)C(C3)C2
InChIInChI=1S/C17H26F3NO5S/c18-17(19,20)27(24,25)21(23)5-3-1-2-4-6-26-15(22)16-9-12-7-13(10-16)14(8-12)11-16/h12-14,21H,1-11H2
InChIKeyRPDRSIBSAANIPP-UHFFFAOYSA-N
XLogP2.15
TPSA87.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.46
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(adamantane-1-carbonyloxy)butoxy]-1,1,2,2-tetrafluoroethanesulfonic acid
CID 122518340
6,6,7,7-tetrafluorooctyl adamantane-1-carboxylate
CID 89280251
6-(2,2,2-trifluoroethylamino)hexyl adamantane-1-carboxylate
CID 67966971
5-bromopentyl adamantane-1-carboxylate
CID 102110457
tridecyl adamantane-1-carboxylate
CID 585445
sodium 2-[2-(adamantane-1-carbonyloxy)ethoxy]-1,1-difluoro-2-oxoethanesulfonate
CID 164579752
1,1,1,3,3,3-hexafluoro-2-[(4-hydroxyadamantane-1-carbonyl)oxymethyl]propane-2-sulfonic acid
CID 118651847
4-[2-(trifluoromethylsulfonyl)cyclopentyl]butyl adamantane-1-carboxylate
CID 163492168
4-(adamantane-1-carbonyloxy)-2,2-difluorobutanoic acid
CID 170225372
2-(2-bromo-2,2-difluoroacetyl)oxyethyl adamantane-1-carboxylate
CID 164579755
[2-oxo-2-(trifluoromethylsulfonylamino)ethyl] adamantane-1-carboxylate
CID 58030646
2-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoyl]oxyethyl adamantane-1-carboxylate
CID 162508356

Frequently Asked Questions

What is the IUPAC name of 6-(tricyclo[3.3.1.03,7]nonane-1-carbonyloxy)-N-(trifluoromethylsulfonyl)hexan-1-amine oxide?
The IUPAC name of 6-(tricyclo[3.3.1.03,7]nonane-1-carbonyloxy)-N-(trifluoromethylsulfonyl)hexan-1-amine oxide (CID 163938780) is 6-(tricyclo[3.3.1.03,7]nonane-1-carbonyloxy)-N-(trifluoromethylsulfonyl)hexan-1-amine oxide.
What is the SMILES notation for 6-(tricyclo[3.3.1.03,7]nonane-1-carbonyloxy)-N-(trifluoromethylsulfonyl)hexan-1-amine oxide?
The canonical SMILES for 6-(tricyclo[3.3.1.03,7]nonane-1-carbonyloxy)-N-(trifluoromethylsulfonyl)hexan-1-amine oxide is O=C(OCCCCCC[NH+]([O-])S(=O)(=O)C(F)(F)F)C12CC3CC(C1)C(C3)C2.
What is the InChIKey of 6-(tricyclo[3.3.1.03,7]nonane-1-carbonyloxy)-N-(trifluoromethylsulfonyl)hexan-1-amine oxide?
The InChIKey is RPDRSIBSAANIPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26F3NO5S/c18-17(19,20)27(24,25)21(23)5-3-1-2-4-6-26-15(22)16-9-12-7-13(10-16)14(8-12)11-16/h12-14,21H,1-11H2.
What are the key properties of 6-(tricyclo[3.3.1.03,7]nonane-1-carbonyloxy)-N-(trifluoromethylsulfonyl)hexan-1-amine oxide?
6-(tricyclo[3.3.1.03,7]nonane-1-carbonyloxy)-N-(trifluoromethylsulfonyl)hexan-1-amine oxide has a molecular weight of 413.46 g/mol, XLogP of 2.15, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(tricyclo[3.3.1.03,7]nonane-1-carbonyloxy)-N-(trifluoromethylsulfonyl)hexan-1-amine oxide is sourced from PubChem (CID 163938780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).