butyl (1S,5R)-3-(trifluoromethylsulfonyloxy)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate

C13H18F3NO5S — CID 175739072

IUPACbutyl (1S,5R)-3-(trifluoromethylsulfonyloxy)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
SMILESCCCCOC(=O)N1[C@@H]2CC[C@H]1C=C(OS(=O)(=O)C(F)(F)F)C2
InChIInChI=1S/C13H18F3NO5S/c1-2-3-6-21-12(18)17-9-4-5-10(17)8-11(7-9)22-23(19,20)13(14,15)16/h7,9-10H,2-6,8H2,1H3/t9-,10+/m0/s1
InChIKeyGEQGSRAUNANIBI-VHSXEESVSA-N
MW357.35 g/mol
LogP2.91
Rot. Bonds5

About butyl (1S,5R)-3-(trifluoromethylsulfonyloxy)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate

butyl (1S,5R)-3-(trifluoromethylsulfonyloxy)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate (PubChem CID 175739072) has the molecular formula C13H18F3NO5S and a molecular weight of 357.35 g/mol. Its IUPAC name is butyl (1S,5R)-3-(trifluoromethylsulfonyloxy)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate.

Molecular Properties

Compound Namebutyl (1S,5R)-3-(trifluoromethylsulfonyloxy)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
PubChem CID175739072
Molecular FormulaC13H18F3NO5S
Molecular Weight357.35 g/mol
Exact Mass357.09
IUPAC Namebutyl (1S,5R)-3-(trifluoromethylsulfonyloxy)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
SMILESCCCCOC(=O)N1[C@@H]2CC[C@H]1C=C(OS(=O)(=O)C(F)(F)F)C2
InChIInChI=1S/C13H18F3NO5S/c1-2-3-6-21-12(18)17-9-4-5-10(17)8-11(7-9)22-23(19,20)13(14,15)16/h7,9-10H,2-6,8H2,1H3/t9-,10+/m0/s1
InChIKeyGEQGSRAUNANIBI-VHSXEESVSA-N
XLogP2.91
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.35
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze butyl (1S,5R)-3-(trifluoromethylsulfonyloxy)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of butyl (1S,5R)-3-(trifluoromethylsulfonyloxy)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate?
The IUPAC name of butyl (1S,5R)-3-(trifluoromethylsulfonyloxy)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate (CID 175739072) is butyl (1S,5R)-3-(trifluoromethylsulfonyloxy)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate.
What is the SMILES notation for butyl (1S,5R)-3-(trifluoromethylsulfonyloxy)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate?
The canonical SMILES for butyl (1S,5R)-3-(trifluoromethylsulfonyloxy)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate is CCCCOC(=O)N1[C@@H]2CC[C@H]1C=C(OS(=O)(=O)C(F)(F)F)C2.
What is the InChIKey of butyl (1S,5R)-3-(trifluoromethylsulfonyloxy)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate?
The InChIKey is GEQGSRAUNANIBI-VHSXEESVSA-N. The full InChI is InChI=1S/C13H18F3NO5S/c1-2-3-6-21-12(18)17-9-4-5-10(17)8-11(7-9)22-23(19,20)13(14,15)16/h7,9-10H,2-6,8H2,1H3/t9-,10+/m0/s1.
What are the key properties of butyl (1S,5R)-3-(trifluoromethylsulfonyloxy)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate?
butyl (1S,5R)-3-(trifluoromethylsulfonyloxy)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate has a molecular weight of 357.35 g/mol, XLogP of 2.91, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl (1S,5R)-3-(trifluoromethylsulfonyloxy)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate is sourced from PubChem (CID 175739072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).