5-(oxiran-2-ylmethoxy)-N-(trifluoromethylsulfonyl)bicyclo[2.2.1]heptane-2-carboxamide

C12H16F3NO5S — CID 164777715

IUPAC5-(oxiran-2-ylmethoxy)-N-(trifluoromethylsulfonyl)bicyclo[2.2.1]heptane-2-carboxamide
SMILESO=C(NS(=O)(=O)C(F)(F)F)C1CC2CC1CC2OCC1CO1
InChIInChI=1S/C12H16F3NO5S/c13-12(14,15)22(18,19)16-11(17)9-2-7-1-6(9)3-10(7)21-5-8-4-20-8/h6-10H,1-5H2,(H,16,17)
InChIKeyMXAWVKYGEGKFGQ-UHFFFAOYSA-N
MW343.32 g/mol
LogP0.78
Rot. Bonds5

About 5-(oxiran-2-ylmethoxy)-N-(trifluoromethylsulfonyl)bicyclo[2.2.1]heptane-2-carboxamide

5-(oxiran-2-ylmethoxy)-N-(trifluoromethylsulfonyl)bicyclo[2.2.1]heptane-2-carboxamide (PubChem CID 164777715) has the molecular formula C12H16F3NO5S and a molecular weight of 343.32 g/mol. Its IUPAC name is 5-(oxiran-2-ylmethoxy)-N-(trifluoromethylsulfonyl)bicyclo[2.2.1]heptane-2-carboxamide.

Molecular Properties

Compound Name5-(oxiran-2-ylmethoxy)-N-(trifluoromethylsulfonyl)bicyclo[2.2.1]heptane-2-carboxamide
PubChem CID164777715
Molecular FormulaC12H16F3NO5S
Molecular Weight343.32 g/mol
Exact Mass343.07
IUPAC Name5-(oxiran-2-ylmethoxy)-N-(trifluoromethylsulfonyl)bicyclo[2.2.1]heptane-2-carboxamide
SMILESO=C(NS(=O)(=O)C(F)(F)F)C1CC2CC1CC2OCC1CO1
InChIInChI=1S/C12H16F3NO5S/c13-12(14,15)22(18,19)16-11(17)9-2-7-1-6(9)3-10(7)21-5-8-4-20-8/h6-10H,1-5H2,(H,16,17)
InChIKeyMXAWVKYGEGKFGQ-UHFFFAOYSA-N
XLogP0.78
TPSA85.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.32
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(oxiran-2-ylmethoxy)-N-(trifluoromethylsulfonyl)bicyclo[2.2.1]heptane-2-carboxamide?
The IUPAC name of 5-(oxiran-2-ylmethoxy)-N-(trifluoromethylsulfonyl)bicyclo[2.2.1]heptane-2-carboxamide (CID 164777715) is 5-(oxiran-2-ylmethoxy)-N-(trifluoromethylsulfonyl)bicyclo[2.2.1]heptane-2-carboxamide.
What is the SMILES notation for 5-(oxiran-2-ylmethoxy)-N-(trifluoromethylsulfonyl)bicyclo[2.2.1]heptane-2-carboxamide?
The canonical SMILES for 5-(oxiran-2-ylmethoxy)-N-(trifluoromethylsulfonyl)bicyclo[2.2.1]heptane-2-carboxamide is O=C(NS(=O)(=O)C(F)(F)F)C1CC2CC1CC2OCC1CO1.
What is the InChIKey of 5-(oxiran-2-ylmethoxy)-N-(trifluoromethylsulfonyl)bicyclo[2.2.1]heptane-2-carboxamide?
The InChIKey is MXAWVKYGEGKFGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3NO5S/c13-12(14,15)22(18,19)16-11(17)9-2-7-1-6(9)3-10(7)21-5-8-4-20-8/h6-10H,1-5H2,(H,16,17).
What are the key properties of 5-(oxiran-2-ylmethoxy)-N-(trifluoromethylsulfonyl)bicyclo[2.2.1]heptane-2-carboxamide?
5-(oxiran-2-ylmethoxy)-N-(trifluoromethylsulfonyl)bicyclo[2.2.1]heptane-2-carboxamide has a molecular weight of 343.32 g/mol, XLogP of 0.78, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(oxiran-2-ylmethoxy)-N-(trifluoromethylsulfonyl)bicyclo[2.2.1]heptane-2-carboxamide is sourced from PubChem (CID 164777715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).