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

C7H11N3O6S — CID 126557514

IUPAC[(2S,5R)-2-formamido-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
SMILESO=CN[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O
InChIInChI=1S/C7H11N3O6S/c11-4-8-6-2-1-5-3-9(6)7(12)10(5)16-17(13,14)15/h4-6H,1-3H2,(H,8,11)(H,13,14,15)/t5-,6+/m1/s1
InChIKeyNJGYTPGPCDVTLB-RITPCOANSA-N
MW265.25 g/mol
LogP-1.31
Rot. Bonds4

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

[(2S,5R)-2-formamido-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate (PubChem CID 126557514) has the molecular formula C7H11N3O6S and a molecular weight of 265.25 g/mol. Its IUPAC name is [(2S,5R)-2-formamido-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate.

Molecular Properties

Compound Name[(2S,5R)-2-formamido-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
PubChem CID126557514
Molecular FormulaC7H11N3O6S
Molecular Weight265.25 g/mol
Exact Mass265.04
IUPAC Name[(2S,5R)-2-formamido-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
SMILESO=CN[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O
InChIInChI=1S/C7H11N3O6S/c11-4-8-6-2-1-5-3-9(6)7(12)10(5)16-17(13,14)15/h4-6H,1-3H2,(H,8,11)(H,13,14,15)/t5-,6+/m1/s1
InChIKeyNJGYTPGPCDVTLB-RITPCOANSA-N
XLogP-1.31
TPSA116.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.25
LogP ≤ 5-1.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Related Compounds

(7-Oxo-1,6-diazabicyclo[3.2.1]octan-6-yl) hydrogen sulfate
CID 21942063
Avibactam Impurity 84
CID 70921939
(2S, 5R)-6-sulfooxy-2-(aminomethyl)-7-oxo-1,6-diaza-bicyclo [3.2.1]octane
CID 91669185
6-Sulfooxy-2-(amino methyl)-7-oxo-1,6-diazabicyclo[3.2.1]octane
CID 118011118
[(2R,5R)-2-(aminomethyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 118011119
[(2S)-2-(aminomethyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 122525561
butylamino [(2R,5S)-2-isocyano-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate
CID 123628631
[(2R,5R)-2-isocyano-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 124025536
N-[(2S,5R)-6-hydroxy-7-oxo-1,6-diazabicyclo[3.2.1]octan-2-yl]formamide
CID 139432025
sodium [(2S,5R)-2-(aminomethyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate
CID 140736879
(2-Isocyano-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl) hydrogen sulfate
CID 140790780
N-(1-aminopropan-2-yl)-N-propylformamide;ethane;(7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl) hydrogen sulfate
CID 143835638

Frequently Asked Questions

What is the IUPAC name of [(2S,5R)-2-formamido-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The IUPAC name of [(2S,5R)-2-formamido-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate (CID 126557514) is [(2S,5R)-2-formamido-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate.
What is the SMILES notation for [(2S,5R)-2-formamido-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The canonical SMILES for [(2S,5R)-2-formamido-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate is O=CN[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O.
What is the InChIKey of [(2S,5R)-2-formamido-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The InChIKey is NJGYTPGPCDVTLB-RITPCOANSA-N. The full InChI is InChI=1S/C7H11N3O6S/c11-4-8-6-2-1-5-3-9(6)7(12)10(5)16-17(13,14)15/h4-6H,1-3H2,(H,8,11)(H,13,14,15)/t5-,6+/m1/s1.
What are the key properties of [(2S,5R)-2-formamido-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
[(2S,5R)-2-formamido-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate has a molecular weight of 265.25 g/mol, XLogP of -1.31, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,5R)-2-formamido-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate is sourced from PubChem (CID 126557514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).