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

C10H18N4O7S — CID 86275596

IUPAC[(2S,5R)-2-[2-(methylamino)ethoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
SMILESCNCCONC(=O)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O
InChIInChI=1S/C10H18N4O7S/c1-11-4-5-20-12-9(15)8-3-2-7-6-13(8)10(16)14(7)21-22(17,18)19/h7-8,11H,2-6H2,1H3,(H,12,15)(H,17,18,19)/t7-,8+/m1/s1
InChIKeyDQHXQJYMUGCQOA-SFYZADRCSA-N
MW338.34 g/mol
LogP-1.74
Rot. Bonds7

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

[(2S,5R)-2-[2-(methylamino)ethoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate (PubChem CID 86275596) has the molecular formula C10H18N4O7S and a molecular weight of 338.34 g/mol. Its IUPAC name is [(2S,5R)-2-[2-(methylamino)ethoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate.

Molecular Properties

Compound Name[(2S,5R)-2-[2-(methylamino)ethoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
PubChem CID86275596
Molecular FormulaC10H18N4O7S
Molecular Weight338.34 g/mol
Exact Mass338.09
IUPAC Name[(2S,5R)-2-[2-(methylamino)ethoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
SMILESCNCCONC(=O)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O
InChIInChI=1S/C10H18N4O7S/c1-11-4-5-20-12-9(15)8-3-2-7-6-13(8)10(16)14(7)21-22(17,18)19/h7-8,11H,2-6H2,1H3,(H,12,15)(H,17,18,19)/t7-,8+/m1/s1
InChIKeyDQHXQJYMUGCQOA-SFYZADRCSA-N
XLogP-1.74
TPSA137.51 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.34
LogP ≤ 5-1.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2S,5R)-2-[2-(methylamino)ethoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The IUPAC name of [(2S,5R)-2-[2-(methylamino)ethoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate (CID 86275596) is [(2S,5R)-2-[2-(methylamino)ethoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate.
What is the SMILES notation for [(2S,5R)-2-[2-(methylamino)ethoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The canonical SMILES for [(2S,5R)-2-[2-(methylamino)ethoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate is CNCCONC(=O)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O.
What is the InChIKey of [(2S,5R)-2-[2-(methylamino)ethoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The InChIKey is DQHXQJYMUGCQOA-SFYZADRCSA-N. The full InChI is InChI=1S/C10H18N4O7S/c1-11-4-5-20-12-9(15)8-3-2-7-6-13(8)10(16)14(7)21-22(17,18)19/h7-8,11H,2-6H2,1H3,(H,12,15)(H,17,18,19)/t7-,8+/m1/s1.
What are the key properties of [(2S,5R)-2-[2-(methylamino)ethoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
[(2S,5R)-2-[2-(methylamino)ethoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate has a molecular weight of 338.34 g/mol, XLogP of -1.74, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,5R)-2-[2-(methylamino)ethoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate is sourced from PubChem (CID 86275596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).