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

C9H13F3N4O4S — CID 174226971

IUPAC(2S,5R)-6-hydroxy-7-oxo-N'-(2,2,2-trifluoroethylsulfonyl)-1,6-diazabicyclo[3.2.1]octane-2-carboximidamide
SMILESNC(=NS(=O)(=O)CC(F)(F)F)[C@@H]1CC[C@@H]2CN1C(=O)N2O
InChIInChI=1S/C9H13F3N4O4S/c10-9(11,12)4-21(19,20)14-7(13)6-2-1-5-3-15(6)8(17)16(5)18/h5-6,18H,1-4H2,(H2,13,14)/t5-,6+/m1/s1
InChIKeyKRWYTWHGHKRCQC-RITPCOANSA-N
MW330.29 g/mol
LogP-0.11
Rot. Bonds3

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

(2S,5R)-6-hydroxy-7-oxo-N'-(2,2,2-trifluoroethylsulfonyl)-1,6-diazabicyclo[3.2.1]octane-2-carboximidamide (PubChem CID 174226971) has the molecular formula C9H13F3N4O4S and a molecular weight of 330.29 g/mol. Its IUPAC name is (2S,5R)-6-hydroxy-7-oxo-N'-(2,2,2-trifluoroethylsulfonyl)-1,6-diazabicyclo[3.2.1]octane-2-carboximidamide.

Molecular Properties

Compound Name(2S,5R)-6-hydroxy-7-oxo-N'-(2,2,2-trifluoroethylsulfonyl)-1,6-diazabicyclo[3.2.1]octane-2-carboximidamide
PubChem CID174226971
Molecular FormulaC9H13F3N4O4S
Molecular Weight330.29 g/mol
Exact Mass330.06
IUPAC Name(2S,5R)-6-hydroxy-7-oxo-N'-(2,2,2-trifluoroethylsulfonyl)-1,6-diazabicyclo[3.2.1]octane-2-carboximidamide
SMILESNC(=NS(=O)(=O)CC(F)(F)F)[C@@H]1CC[C@@H]2CN1C(=O)N2O
InChIInChI=1S/C9H13F3N4O4S/c10-9(11,12)4-21(19,20)14-7(13)6-2-1-5-3-15(6)8(17)16(5)18/h5-6,18H,1-4H2,(H2,13,14)/t5-,6+/m1/s1
InChIKeyKRWYTWHGHKRCQC-RITPCOANSA-N
XLogP-0.11
TPSA116.30 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.29
LogP ≤ 5-0.11
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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Related Compounds

sodium [(2S,5R)-7-oxo-2-[(Z)-N'-(2,2,2-trifluoroethylsulfonyl)carbamimidoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate
CID 167432316
[(2S,5R)-7-oxo-2-[(Z)-N'-(2,2,2-trifluoroethylsulfonyl)carbamimidoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 167432317
(2S,5R)-6-hydroxy-7-oxo-N'-(trifluoromethylsulfonyl)-1,6-diazabicyclo[3.2.1]octane-2-carboximidamide
CID 167432330
[(2S,5R)-2-[(Z)-N'-[methyl(2,2,2-trifluoroethyl)sulfamoyl]carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 171441200
[(2S,5R)-2-[(Z)-N'-(difluoromethylsulfonyl)carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 171441207
[(2S,5R)-7-oxo-2-[(Z)-N'-(trifluoromethylsulfonyl)carbamimidoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 171441261
[(2S,5R)-2-[(Z)-N'-(fluoromethylsulfonyl)carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 171441280
[(2S,5R)-7-oxo-2-[N'-(trifluoromethylsulfonyl)carbamimidoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 172708376
[(2S,5R)-2-[N'-(difluoromethylsulfonyl)carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 172773303
[(2S,5R)-7-oxo-2-[N'-(2,2,2-trifluoroethylsulfonyl)carbamimidoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 172806774
(2S,5R)-6-hydroxy-7-oxo-N'-(trifluoromethylsulfonyl)-1,6-diazabicyclo[3.2.1]octane-2-carboximidamide
CID 172826444
[(2S,5R)-2-[N'-[methyl(2,2,2-trifluoroethyl)sulfamoyl]carbamimidoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 172844957

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-6-hydroxy-7-oxo-N'-(2,2,2-trifluoroethylsulfonyl)-1,6-diazabicyclo[3.2.1]octane-2-carboximidamide?
The IUPAC name of (2S,5R)-6-hydroxy-7-oxo-N'-(2,2,2-trifluoroethylsulfonyl)-1,6-diazabicyclo[3.2.1]octane-2-carboximidamide (CID 174226971) is (2S,5R)-6-hydroxy-7-oxo-N'-(2,2,2-trifluoroethylsulfonyl)-1,6-diazabicyclo[3.2.1]octane-2-carboximidamide.
What is the SMILES notation for (2S,5R)-6-hydroxy-7-oxo-N'-(2,2,2-trifluoroethylsulfonyl)-1,6-diazabicyclo[3.2.1]octane-2-carboximidamide?
The canonical SMILES for (2S,5R)-6-hydroxy-7-oxo-N'-(2,2,2-trifluoroethylsulfonyl)-1,6-diazabicyclo[3.2.1]octane-2-carboximidamide is NC(=NS(=O)(=O)CC(F)(F)F)[C@@H]1CC[C@@H]2CN1C(=O)N2O.
What is the InChIKey of (2S,5R)-6-hydroxy-7-oxo-N'-(2,2,2-trifluoroethylsulfonyl)-1,6-diazabicyclo[3.2.1]octane-2-carboximidamide?
The InChIKey is KRWYTWHGHKRCQC-RITPCOANSA-N. The full InChI is InChI=1S/C9H13F3N4O4S/c10-9(11,12)4-21(19,20)14-7(13)6-2-1-5-3-15(6)8(17)16(5)18/h5-6,18H,1-4H2,(H2,13,14)/t5-,6+/m1/s1.
What are the key properties of (2S,5R)-6-hydroxy-7-oxo-N'-(2,2,2-trifluoroethylsulfonyl)-1,6-diazabicyclo[3.2.1]octane-2-carboximidamide?
(2S,5R)-6-hydroxy-7-oxo-N'-(2,2,2-trifluoroethylsulfonyl)-1,6-diazabicyclo[3.2.1]octane-2-carboximidamide has a molecular weight of 330.29 g/mol, XLogP of -0.11, 3 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'-(2,2,2-trifluoroethylsulfonyl)-1,6-diazabicyclo[3.2.1]octane-2-carboximidamide is sourced from PubChem (CID 174226971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).