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

C7H9N3O5S — CID 140655767

IUPAC[(2R,5S)-2-isocyano-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
SMILES[C-]#[N+][C@@H]1CC[C@H]2CN1C(=O)N2OS(=O)(=O)O
InChIInChI=1S/C7H9N3O5S/c1-8-6-3-2-5-4-9(6)7(11)10(5)15-16(12,13)14/h5-6H,2-4H2,(H,12,13,14)/t5-,6-/m0/s1
InChIKeyKMLPQWWNADCWBM-WDSKDSINSA-N
MW247.23 g/mol
LogP-0.13
Rot. Bonds2

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

[(2R,5S)-2-isocyano-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate (PubChem CID 140655767) has the molecular formula C7H9N3O5S and a molecular weight of 247.23 g/mol. Its IUPAC name is [(2R,5S)-2-isocyano-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate.

Molecular Properties

Compound Name[(2R,5S)-2-isocyano-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
PubChem CID140655767
Molecular FormulaC7H9N3O5S
Molecular Weight247.23 g/mol
Exact Mass247.03
IUPAC Name[(2R,5S)-2-isocyano-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
SMILES[C-]#[N+][C@@H]1CC[C@H]2CN1C(=O)N2OS(=O)(=O)O
InChIInChI=1S/C7H9N3O5S/c1-8-6-3-2-5-4-9(6)7(11)10(5)15-16(12,13)14/h5-6H,2-4H2,(H,12,13,14)/t5-,6-/m0/s1
InChIKeyKMLPQWWNADCWBM-WDSKDSINSA-N
XLogP-0.13
TPSA91.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.23
LogP ≤ 5-0.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

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Related Compounds

ANT3310 sodium
CID 153516440
WCK-4234 sodium
CID 71535518
sodium [(2S,5R)-2-(fluoromethyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate
CID 158278533
sodium [(5R)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate
CID 162666673
Sodium (7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl) sulfate
CID 155552806
Pilabactam
CID 146346770
(7-Oxo-1,6-diazabicyclo[3.2.1]octan-6-yl) hydrogen sulfate
CID 21942063
Avibactam Impurity 84
CID 70921939
[(2S,5R)-2-cyano-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 71535519
[(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
[(2R,5R)-2-chloro-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 146346746

Frequently Asked Questions

What is the IUPAC name of [(2R,5S)-2-isocyano-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The IUPAC name of [(2R,5S)-2-isocyano-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate (CID 140655767) is [(2R,5S)-2-isocyano-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate.
What is the SMILES notation for [(2R,5S)-2-isocyano-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The canonical SMILES for [(2R,5S)-2-isocyano-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate is [C-]#[N+][C@@H]1CC[C@H]2CN1C(=O)N2OS(=O)(=O)O.
What is the InChIKey of [(2R,5S)-2-isocyano-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The InChIKey is KMLPQWWNADCWBM-WDSKDSINSA-N. The full InChI is InChI=1S/C7H9N3O5S/c1-8-6-3-2-5-4-9(6)7(11)10(5)15-16(12,13)14/h5-6H,2-4H2,(H,12,13,14)/t5-,6-/m0/s1.
What are the key properties of [(2R,5S)-2-isocyano-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
[(2R,5S)-2-isocyano-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate has a molecular weight of 247.23 g/mol, XLogP of -0.13, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,5S)-2-isocyano-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate is sourced from PubChem (CID 140655767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).