[(2S,5R)-7-oxo-2-[N'-(3,3,3-trifluoropropanoyl)carbamimidoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate

C10H13F3N4O6S — CID 172798790

IUPAC[(2S,5R)-7-oxo-2-[N'-(3,3,3-trifluoropropanoyl)carbamimidoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
SMILESN/C(=N\C(=O)CC(F)(F)F)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O
InChIInChI=1S/C10H13F3N4O6S/c11-10(12,13)3-7(18)15-8(14)6-2-1-5-4-16(6)9(19)17(5)23-24(20,21)22/h5-6H,1-4H2,(H2,14,15,18)(H,20,21,22)/t5-,6+/m1/s1
InChIKeyQOJWTELMYKKROC-RITPCOANSA-N
MW374.30 g/mol
LogP-0.17
Rot. Bonds4

About [(2S,5R)-7-oxo-2-[N'-(3,3,3-trifluoropropanoyl)carbamimidoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate

[(2S,5R)-7-oxo-2-[N'-(3,3,3-trifluoropropanoyl)carbamimidoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate (PubChem CID 172798790) has the molecular formula C10H13F3N4O6S and a molecular weight of 374.30 g/mol. Its IUPAC name is [(2S,5R)-7-oxo-2-[N'-(3,3,3-trifluoropropanoyl)carbamimidoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate.

Molecular Properties

Compound Name[(2S,5R)-7-oxo-2-[N'-(3,3,3-trifluoropropanoyl)carbamimidoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
PubChem CID172798790
Molecular FormulaC10H13F3N4O6S
Molecular Weight374.30 g/mol
Exact Mass374.05
IUPAC Name[(2S,5R)-7-oxo-2-[N'-(3,3,3-trifluoropropanoyl)carbamimidoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
SMILESN/C(=N\C(=O)CC(F)(F)F)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O
InChIInChI=1S/C10H13F3N4O6S/c11-10(12,13)3-7(18)15-8(14)6-2-1-5-4-16(6)9(19)17(5)23-24(20,21)22/h5-6H,1-4H2,(H2,14,15,18)(H,20,21,22)/t5-,6+/m1/s1
InChIKeyQOJWTELMYKKROC-RITPCOANSA-N
XLogP-0.17
TPSA142.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.30
LogP ≤ 5-0.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

(2S,5R)-6-hydroxy-7-oxo-N'-(trifluoromethylsulfonyl)-1,6-diazabicyclo[3.2.1]octane-2-carboximidamide
CID 167432330
[(2S,5R)-7-oxo-2-[N-(3,3,3-trifluoropropanoyl)carbamimidoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 170348798
[(5R)-7-oxo-2-[N-(3,3,3-trifluoropropanoyl)carbamimidoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 170519353
[(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)-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)-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
[(2R,5R)-7-oxo-2-[N'-(3,3,3-trifluoropropanoyl)carbamimidoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 174146577
[7-oxo-2-[N'-(3,3,3-trifluoropropanoyl)carbamimidoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 174146641

Frequently Asked Questions

What is the IUPAC name of [(2S,5R)-7-oxo-2-[N'-(3,3,3-trifluoropropanoyl)carbamimidoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The IUPAC name of [(2S,5R)-7-oxo-2-[N'-(3,3,3-trifluoropropanoyl)carbamimidoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate (CID 172798790) is [(2S,5R)-7-oxo-2-[N'-(3,3,3-trifluoropropanoyl)carbamimidoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate.
What is the SMILES notation for [(2S,5R)-7-oxo-2-[N'-(3,3,3-trifluoropropanoyl)carbamimidoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The canonical SMILES for [(2S,5R)-7-oxo-2-[N'-(3,3,3-trifluoropropanoyl)carbamimidoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate is N/C(=N\C(=O)CC(F)(F)F)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O.
What is the InChIKey of [(2S,5R)-7-oxo-2-[N'-(3,3,3-trifluoropropanoyl)carbamimidoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The InChIKey is QOJWTELMYKKROC-RITPCOANSA-N. The full InChI is InChI=1S/C10H13F3N4O6S/c11-10(12,13)3-7(18)15-8(14)6-2-1-5-4-16(6)9(19)17(5)23-24(20,21)22/h5-6H,1-4H2,(H2,14,15,18)(H,20,21,22)/t5-,6+/m1/s1.
What are the key properties of [(2S,5R)-7-oxo-2-[N'-(3,3,3-trifluoropropanoyl)carbamimidoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
[(2S,5R)-7-oxo-2-[N'-(3,3,3-trifluoropropanoyl)carbamimidoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate has a molecular weight of 374.30 g/mol, XLogP of -0.17, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,5R)-7-oxo-2-[N'-(3,3,3-trifluoropropanoyl)carbamimidoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate is sourced from PubChem (CID 172798790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).