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

C6H9ClN2O5S — CID 146346746

IUPAC[(2R,5R)-2-chloro-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
SMILESO=C1N2C[C@@H](CC[C@H]2Cl)N1OS(=O)(=O)O
InChIInChI=1S/C6H9ClN2O5S/c7-5-2-1-4-3-8(5)6(10)9(4)14-15(11,12)13/h4-5H,1-3H2,(H,11,12,13)/t4-,5+/m1/s1
InChIKeyQVRLUCMSCRIFNS-UHNVWZDZSA-N
MW256.67 g/mol
LogP0.19
Rot. Bonds2

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

[(2R,5R)-2-chloro-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate (PubChem CID 146346746) has the molecular formula C6H9ClN2O5S and a molecular weight of 256.67 g/mol. Its IUPAC name is [(2R,5R)-2-chloro-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate.

Molecular Properties

Compound Name[(2R,5R)-2-chloro-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
PubChem CID146346746
Molecular FormulaC6H9ClN2O5S
Molecular Weight256.67 g/mol
Exact Mass255.99
IUPAC Name[(2R,5R)-2-chloro-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
SMILESO=C1N2C[C@@H](CC[C@H]2Cl)N1OS(=O)(=O)O
InChIInChI=1S/C6H9ClN2O5S/c7-5-2-1-4-3-8(5)6(10)9(4)14-15(11,12)13/h4-5H,1-3H2,(H,11,12,13)/t4-,5+/m1/s1
InChIKeyQVRLUCMSCRIFNS-UHNVWZDZSA-N
XLogP0.19
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.67
LogP ≤ 50.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2R,5R)-2-chloro-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The IUPAC name of [(2R,5R)-2-chloro-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate (CID 146346746) is [(2R,5R)-2-chloro-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate.
What is the SMILES notation for [(2R,5R)-2-chloro-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The canonical SMILES for [(2R,5R)-2-chloro-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate is O=C1N2C[C@@H](CC[C@H]2Cl)N1OS(=O)(=O)O.
What is the InChIKey of [(2R,5R)-2-chloro-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The InChIKey is QVRLUCMSCRIFNS-UHNVWZDZSA-N. The full InChI is InChI=1S/C6H9ClN2O5S/c7-5-2-1-4-3-8(5)6(10)9(4)14-15(11,12)13/h4-5H,1-3H2,(H,11,12,13)/t4-,5+/m1/s1.
What are the key properties of [(2R,5R)-2-chloro-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
[(2R,5R)-2-chloro-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate has a molecular weight of 256.67 g/mol, XLogP of 0.19, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,5R)-2-chloro-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate is sourced from PubChem (CID 146346746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).