[(2S,5R)-2-carbamoyl-7-oxo-2-(3-oxomorpholin-4-yl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate

C11H16N4O8S — CID 90220094

IUPAC[(2S,5R)-2-carbamoyl-7-oxo-2-(3-oxomorpholin-4-yl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
SMILESNC(=O)[C@]1(N2CCOCC2=O)CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O
InChIInChI=1S/C11H16N4O8S/c12-9(17)11(13-3-4-22-6-8(13)16)2-1-7-5-14(11)10(18)15(7)23-24(19,20)21/h7H,1-6H2,(H2,12,17)(H,19,20,21)/t7-,11+/m1/s1
InChIKeyNHIHLGJSCNGXAH-HQJQHLMTSA-N
MW364.34 g/mol
LogP-2.34
Rot. Bonds4

About [(2S,5R)-2-carbamoyl-7-oxo-2-(3-oxomorpholin-4-yl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate

[(2S,5R)-2-carbamoyl-7-oxo-2-(3-oxomorpholin-4-yl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate (PubChem CID 90220094) has the molecular formula C11H16N4O8S and a molecular weight of 364.34 g/mol. Its IUPAC name is [(2S,5R)-2-carbamoyl-7-oxo-2-(3-oxomorpholin-4-yl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate.

Molecular Properties

Compound Name[(2S,5R)-2-carbamoyl-7-oxo-2-(3-oxomorpholin-4-yl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
PubChem CID90220094
Molecular FormulaC11H16N4O8S
Molecular Weight364.34 g/mol
Exact Mass364.07
IUPAC Name[(2S,5R)-2-carbamoyl-7-oxo-2-(3-oxomorpholin-4-yl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
SMILESNC(=O)[C@]1(N2CCOCC2=O)CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O
InChIInChI=1S/C11H16N4O8S/c12-9(17)11(13-3-4-22-6-8(13)16)2-1-7-5-14(11)10(18)15(7)23-24(19,20)21/h7H,1-6H2,(H2,12,17)(H,19,20,21)/t7-,11+/m1/s1
InChIKeyNHIHLGJSCNGXAH-HQJQHLMTSA-N
XLogP-2.34
TPSA159.78 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.34
LogP ≤ 5-2.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2S,5R)-2-carbamoyl-7-oxo-2-(3-oxomorpholin-4-yl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The IUPAC name of [(2S,5R)-2-carbamoyl-7-oxo-2-(3-oxomorpholin-4-yl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate (CID 90220094) is [(2S,5R)-2-carbamoyl-7-oxo-2-(3-oxomorpholin-4-yl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate.
What is the SMILES notation for [(2S,5R)-2-carbamoyl-7-oxo-2-(3-oxomorpholin-4-yl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The canonical SMILES for [(2S,5R)-2-carbamoyl-7-oxo-2-(3-oxomorpholin-4-yl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate is NC(=O)[C@]1(N2CCOCC2=O)CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O.
What is the InChIKey of [(2S,5R)-2-carbamoyl-7-oxo-2-(3-oxomorpholin-4-yl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The InChIKey is NHIHLGJSCNGXAH-HQJQHLMTSA-N. The full InChI is InChI=1S/C11H16N4O8S/c12-9(17)11(13-3-4-22-6-8(13)16)2-1-7-5-14(11)10(18)15(7)23-24(19,20)21/h7H,1-6H2,(H2,12,17)(H,19,20,21)/t7-,11+/m1/s1.
What are the key properties of [(2S,5R)-2-carbamoyl-7-oxo-2-(3-oxomorpholin-4-yl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
[(2S,5R)-2-carbamoyl-7-oxo-2-(3-oxomorpholin-4-yl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate has a molecular weight of 364.34 g/mol, XLogP of -2.34, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,5R)-2-carbamoyl-7-oxo-2-(3-oxomorpholin-4-yl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate is sourced from PubChem (CID 90220094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).