[(2S,5R)-7-oxo-2-(2,2,2-trifluoroethyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate

C8H11F3N2O5S — CID 151177547

IUPAC[(2S,5R)-7-oxo-2-(2,2,2-trifluoroethyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
SMILESO=C1N2C[C@@H](CC[C@H]2CC(F)(F)F)N1OS(=O)(=O)O
InChIInChI=1S/C8H11F3N2O5S/c9-8(10,11)3-5-1-2-6-4-12(5)7(14)13(6)18-19(15,16)17/h5-6H,1-4H2,(H,15,16,17)/t5-,6+/m0/s1
InChIKeyNDOVHCLIEOSYIJ-NTSWFWBYSA-N
MW304.25 g/mol
LogP0.94
Rot. Bonds3

About [(2S,5R)-7-oxo-2-(2,2,2-trifluoroethyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate

[(2S,5R)-7-oxo-2-(2,2,2-trifluoroethyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate (PubChem CID 151177547) has the molecular formula C8H11F3N2O5S and a molecular weight of 304.25 g/mol. Its IUPAC name is [(2S,5R)-7-oxo-2-(2,2,2-trifluoroethyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate.

Molecular Properties

Compound Name[(2S,5R)-7-oxo-2-(2,2,2-trifluoroethyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
PubChem CID151177547
Molecular FormulaC8H11F3N2O5S
Molecular Weight304.25 g/mol
Exact Mass304.03
IUPAC Name[(2S,5R)-7-oxo-2-(2,2,2-trifluoroethyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
SMILESO=C1N2C[C@@H](CC[C@H]2CC(F)(F)F)N1OS(=O)(=O)O
InChIInChI=1S/C8H11F3N2O5S/c9-8(10,11)3-5-1-2-6-4-12(5)7(14)13(6)18-19(15,16)17/h5-6H,1-4H2,(H,15,16,17)/t5-,6+/m0/s1
InChIKeyNDOVHCLIEOSYIJ-NTSWFWBYSA-N
XLogP0.94
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.25
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze [(2S,5R)-7-oxo-2-(2,2,2-trifluoroethyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate 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 [(2S,5R)-7-oxo-2-(2,2,2-trifluoroethyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The IUPAC name of [(2S,5R)-7-oxo-2-(2,2,2-trifluoroethyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate (CID 151177547) is [(2S,5R)-7-oxo-2-(2,2,2-trifluoroethyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate.
What is the SMILES notation for [(2S,5R)-7-oxo-2-(2,2,2-trifluoroethyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The canonical SMILES for [(2S,5R)-7-oxo-2-(2,2,2-trifluoroethyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate is O=C1N2C[C@@H](CC[C@H]2CC(F)(F)F)N1OS(=O)(=O)O.
What is the InChIKey of [(2S,5R)-7-oxo-2-(2,2,2-trifluoroethyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The InChIKey is NDOVHCLIEOSYIJ-NTSWFWBYSA-N. The full InChI is InChI=1S/C8H11F3N2O5S/c9-8(10,11)3-5-1-2-6-4-12(5)7(14)13(6)18-19(15,16)17/h5-6H,1-4H2,(H,15,16,17)/t5-,6+/m0/s1.
What are the key properties of [(2S,5R)-7-oxo-2-(2,2,2-trifluoroethyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
[(2S,5R)-7-oxo-2-(2,2,2-trifluoroethyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate has a molecular weight of 304.25 g/mol, XLogP of 0.94, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,5R)-7-oxo-2-(2,2,2-trifluoroethyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate is sourced from PubChem (CID 151177547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).