(2S,5R)-6-hydroxy-7-oxo-N'-(trifluoromethylsulfonyl)-1,6-diazabicyclo[3.2.1]octane-2-carboximidamide

C8H11F3N4O4S — CID 172826444

IUPAC(2S,5R)-6-hydroxy-7-oxo-N'-(trifluoromethylsulfonyl)-1,6-diazabicyclo[3.2.1]octane-2-carboximidamide
SMILESNC(=NS(=O)(=O)C(F)(F)F)[C@@H]1CC[C@@H]2CN1C(=O)N2O
InChIInChI=1S/C8H11F3N4O4S/c9-8(10,11)20(18,19)13-6(12)5-2-1-4-3-14(5)7(16)15(4)17/h4-5,17H,1-3H2,(H2,12,13)/t4-,5+/m1/s1
InChIKeyUXTLIRJHYCQAKH-UHNVWZDZSA-N
MW316.26 g/mol
LogP-0.15
Rot. Bonds2

About (2S,5R)-6-hydroxy-7-oxo-N'-(trifluoromethylsulfonyl)-1,6-diazabicyclo[3.2.1]octane-2-carboximidamide

(2S,5R)-6-hydroxy-7-oxo-N'-(trifluoromethylsulfonyl)-1,6-diazabicyclo[3.2.1]octane-2-carboximidamide (PubChem CID 172826444) has the molecular formula C8H11F3N4O4S and a molecular weight of 316.26 g/mol. Its IUPAC name is (2S,5R)-6-hydroxy-7-oxo-N'-(trifluoromethylsulfonyl)-1,6-diazabicyclo[3.2.1]octane-2-carboximidamide.

Molecular Properties

Compound Name(2S,5R)-6-hydroxy-7-oxo-N'-(trifluoromethylsulfonyl)-1,6-diazabicyclo[3.2.1]octane-2-carboximidamide
PubChem CID172826444
Molecular FormulaC8H11F3N4O4S
Molecular Weight316.26 g/mol
Exact Mass316.05
IUPAC Name(2S,5R)-6-hydroxy-7-oxo-N'-(trifluoromethylsulfonyl)-1,6-diazabicyclo[3.2.1]octane-2-carboximidamide
SMILESNC(=NS(=O)(=O)C(F)(F)F)[C@@H]1CC[C@@H]2CN1C(=O)N2O
InChIInChI=1S/C8H11F3N4O4S/c9-8(10,11)20(18,19)13-6(12)5-2-1-4-3-14(5)7(16)15(4)17/h4-5,17H,1-3H2,(H2,12,13)/t4-,5+/m1/s1
InChIKeyUXTLIRJHYCQAKH-UHNVWZDZSA-N
XLogP-0.15
TPSA116.30 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.26
LogP ≤ 5-0.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,5R)-6-hydroxy-7-oxo-N'-(trifluoromethylsulfonyl)-1,6-diazabicyclo[3.2.1]octane-2-carboximidamide?
The IUPAC name of (2S,5R)-6-hydroxy-7-oxo-N'-(trifluoromethylsulfonyl)-1,6-diazabicyclo[3.2.1]octane-2-carboximidamide (CID 172826444) is (2S,5R)-6-hydroxy-7-oxo-N'-(trifluoromethylsulfonyl)-1,6-diazabicyclo[3.2.1]octane-2-carboximidamide.
What is the SMILES notation for (2S,5R)-6-hydroxy-7-oxo-N'-(trifluoromethylsulfonyl)-1,6-diazabicyclo[3.2.1]octane-2-carboximidamide?
The canonical SMILES for (2S,5R)-6-hydroxy-7-oxo-N'-(trifluoromethylsulfonyl)-1,6-diazabicyclo[3.2.1]octane-2-carboximidamide is NC(=NS(=O)(=O)C(F)(F)F)[C@@H]1CC[C@@H]2CN1C(=O)N2O.
What is the InChIKey of (2S,5R)-6-hydroxy-7-oxo-N'-(trifluoromethylsulfonyl)-1,6-diazabicyclo[3.2.1]octane-2-carboximidamide?
The InChIKey is UXTLIRJHYCQAKH-UHNVWZDZSA-N. The full InChI is InChI=1S/C8H11F3N4O4S/c9-8(10,11)20(18,19)13-6(12)5-2-1-4-3-14(5)7(16)15(4)17/h4-5,17H,1-3H2,(H2,12,13)/t4-,5+/m1/s1.
What are the key properties of (2S,5R)-6-hydroxy-7-oxo-N'-(trifluoromethylsulfonyl)-1,6-diazabicyclo[3.2.1]octane-2-carboximidamide?
(2S,5R)-6-hydroxy-7-oxo-N'-(trifluoromethylsulfonyl)-1,6-diazabicyclo[3.2.1]octane-2-carboximidamide has a molecular weight of 316.26 g/mol, XLogP of -0.15, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-6-hydroxy-7-oxo-N'-(trifluoromethylsulfonyl)-1,6-diazabicyclo[3.2.1]octane-2-carboximidamide is sourced from PubChem (CID 172826444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).