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

C8H11N3O5S — CID 147425515

IUPAC[(2R,5R)-2-isocyano-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] methyl sulfate
SMILES[C-]#[N+][C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)OC
InChIInChI=1S/C8H11N3O5S/c1-9-7-4-3-6-5-10(7)8(12)11(6)16-17(13,14)15-2/h6-7H,3-5H2,2H3/t6-,7+/m1/s1
InChIKeyDTHXIIQYJSPMIV-RQJHMYQMSA-N
MW261.26 g/mol
LogP-0.05
Rot. Bonds3

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

[(2R,5R)-2-isocyano-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] methyl sulfate (PubChem CID 147425515) has the molecular formula C8H11N3O5S and a molecular weight of 261.26 g/mol. Its IUPAC name is [(2R,5R)-2-isocyano-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] methyl sulfate.

Molecular Properties

Compound Name[(2R,5R)-2-isocyano-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] methyl sulfate
PubChem CID147425515
Molecular FormulaC8H11N3O5S
Molecular Weight261.26 g/mol
Exact Mass261.04
IUPAC Name[(2R,5R)-2-isocyano-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] methyl sulfate
SMILES[C-]#[N+][C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)OC
InChIInChI=1S/C8H11N3O5S/c1-9-7-4-3-6-5-10(7)8(12)11(6)16-17(13,14)15-2/h6-7H,3-5H2,2H3/t6-,7+/m1/s1
InChIKeyDTHXIIQYJSPMIV-RQJHMYQMSA-N
XLogP-0.05
TPSA80.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.26
LogP ≤ 5-0.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2R,5R)-2-isocyano-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] methyl sulfate?
The IUPAC name of [(2R,5R)-2-isocyano-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] methyl sulfate (CID 147425515) is [(2R,5R)-2-isocyano-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] methyl sulfate.
What is the SMILES notation for [(2R,5R)-2-isocyano-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] methyl sulfate?
The canonical SMILES for [(2R,5R)-2-isocyano-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] methyl sulfate is [C-]#[N+][C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)OC.
What is the InChIKey of [(2R,5R)-2-isocyano-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] methyl sulfate?
The InChIKey is DTHXIIQYJSPMIV-RQJHMYQMSA-N. The full InChI is InChI=1S/C8H11N3O5S/c1-9-7-4-3-6-5-10(7)8(12)11(6)16-17(13,14)15-2/h6-7H,3-5H2,2H3/t6-,7+/m1/s1.
What are the key properties of [(2R,5R)-2-isocyano-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] methyl sulfate?
[(2R,5R)-2-isocyano-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] methyl sulfate has a molecular weight of 261.26 g/mol, XLogP of -0.05, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,5R)-2-isocyano-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] methyl sulfate is sourced from PubChem (CID 147425515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).