[(2S)-7-oxo-2-[[(2,2,2-trifluoroacetyl)amino]methyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate

C9H12F3N3O6S — CID 122525493

IUPAC[(2S)-7-oxo-2-[[(2,2,2-trifluoroacetyl)amino]methyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
SMILESO=C1N(OS(=O)(=O)O)C2CC[C@@H](CNC(=O)C(F)(F)F)N1C2
InChIInChI=1S/C9H12F3N3O6S/c10-9(11,12)7(16)13-3-5-1-2-6-4-14(5)8(17)15(6)21-22(18,19)20/h5-6H,1-4H2,(H,13,16)(H,18,19,20)/t5-,6?/m0/s1
InChIKeyVIXBZFPZDFAIIO-ZBHICJROSA-N
MW347.27 g/mol
LogP-0.33
Rot. Bonds4

About [(2S)-7-oxo-2-[[(2,2,2-trifluoroacetyl)amino]methyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate

[(2S)-7-oxo-2-[[(2,2,2-trifluoroacetyl)amino]methyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate (PubChem CID 122525493) has the molecular formula C9H12F3N3O6S and a molecular weight of 347.27 g/mol. Its IUPAC name is [(2S)-7-oxo-2-[[(2,2,2-trifluoroacetyl)amino]methyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate.

Molecular Properties

Compound Name[(2S)-7-oxo-2-[[(2,2,2-trifluoroacetyl)amino]methyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
PubChem CID122525493
Molecular FormulaC9H12F3N3O6S
Molecular Weight347.27 g/mol
Exact Mass347.04
IUPAC Name[(2S)-7-oxo-2-[[(2,2,2-trifluoroacetyl)amino]methyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
SMILESO=C1N(OS(=O)(=O)O)C2CC[C@@H](CNC(=O)C(F)(F)F)N1C2
InChIInChI=1S/C9H12F3N3O6S/c10-9(11,12)7(16)13-3-5-1-2-6-4-14(5)8(17)15(6)21-22(18,19)20/h5-6H,1-4H2,(H,13,16)(H,18,19,20)/t5-,6?/m0/s1
InChIKeyVIXBZFPZDFAIIO-ZBHICJROSA-N
XLogP-0.33
TPSA116.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.27
LogP ≤ 5-0.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(2S,5S)-2-carbamoyl-4,4-difluoro-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 90423336
(2-Carbamoyl-4,4-difluoro-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl) hydrogen sulfate
CID 123289047
[(2S,5R)-2-(difluoromethyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 146337176
[2-(Difluoromethyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 146337177
[(2S,5R)-7-oxo-2-(trifluoromethyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 150392539
[(2S,5R)-7-oxo-2-(2,2,2-trifluoroethyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 151177547
[(2S,5R)-2-(1,1-difluoroethyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 152621275
[(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,5S)-7-oxo-2-[[(2,2,2-trifluoroacetyl)amino]methyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 173577605
[2-(1,1-Difluoroethyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 175925389
[7-Oxo-2-(trifluoromethyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 165149744

Frequently Asked Questions

What is the IUPAC name of [(2S)-7-oxo-2-[[(2,2,2-trifluoroacetyl)amino]methyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The IUPAC name of [(2S)-7-oxo-2-[[(2,2,2-trifluoroacetyl)amino]methyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate (CID 122525493) is [(2S)-7-oxo-2-[[(2,2,2-trifluoroacetyl)amino]methyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate.
What is the SMILES notation for [(2S)-7-oxo-2-[[(2,2,2-trifluoroacetyl)amino]methyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The canonical SMILES for [(2S)-7-oxo-2-[[(2,2,2-trifluoroacetyl)amino]methyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate is O=C1N(OS(=O)(=O)O)C2CC[C@@H](CNC(=O)C(F)(F)F)N1C2.
What is the InChIKey of [(2S)-7-oxo-2-[[(2,2,2-trifluoroacetyl)amino]methyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The InChIKey is VIXBZFPZDFAIIO-ZBHICJROSA-N. The full InChI is InChI=1S/C9H12F3N3O6S/c10-9(11,12)7(16)13-3-5-1-2-6-4-14(5)8(17)15(6)21-22(18,19)20/h5-6H,1-4H2,(H,13,16)(H,18,19,20)/t5-,6?/m0/s1.
What are the key properties of [(2S)-7-oxo-2-[[(2,2,2-trifluoroacetyl)amino]methyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
[(2S)-7-oxo-2-[[(2,2,2-trifluoroacetyl)amino]methyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate has a molecular weight of 347.27 g/mol, XLogP of -0.33, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-7-oxo-2-[[(2,2,2-trifluoroacetyl)amino]methyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate is sourced from PubChem (CID 122525493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).