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

C10H16N4O7S — CID 78426887

IUPAC[(2S,5R)-2-[[acetyl(methyl)amino]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
SMILESCC(=O)N(C)NC(=O)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O
InChIInChI=1S/C10H16N4O7S/c1-6(15)12(2)11-9(16)8-4-3-7-5-13(8)10(17)14(7)21-22(18,19)20/h7-8H,3-5H2,1-2H3,(H,11,16)(H,18,19,20)/t7-,8+/m1/s1
InChIKeyUEXGZFQHGZBWMJ-SFYZADRCSA-N
MW336.33 g/mol
LogP-1.50
Rot. Bonds3

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

[(2S,5R)-2-[[acetyl(methyl)amino]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate (PubChem CID 78426887) has the molecular formula C10H16N4O7S and a molecular weight of 336.33 g/mol. Its IUPAC name is [(2S,5R)-2-[[acetyl(methyl)amino]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate.

Molecular Properties

Compound Name[(2S,5R)-2-[[acetyl(methyl)amino]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
PubChem CID78426887
Molecular FormulaC10H16N4O7S
Molecular Weight336.33 g/mol
Exact Mass336.07
IUPAC Name[(2S,5R)-2-[[acetyl(methyl)amino]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
SMILESCC(=O)N(C)NC(=O)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O
InChIInChI=1S/C10H16N4O7S/c1-6(15)12(2)11-9(16)8-4-3-7-5-13(8)10(17)14(7)21-22(18,19)20/h7-8H,3-5H2,1-2H3,(H,11,16)(H,18,19,20)/t7-,8+/m1/s1
InChIKeyUEXGZFQHGZBWMJ-SFYZADRCSA-N
XLogP-1.50
TPSA136.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.33
LogP ≤ 5-1.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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-[[acetyl(methyl)amino]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The IUPAC name of [(2S,5R)-2-[[acetyl(methyl)amino]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate (CID 78426887) is [(2S,5R)-2-[[acetyl(methyl)amino]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate.
What is the SMILES notation for [(2S,5R)-2-[[acetyl(methyl)amino]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The canonical SMILES for [(2S,5R)-2-[[acetyl(methyl)amino]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate is CC(=O)N(C)NC(=O)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O.
What is the InChIKey of [(2S,5R)-2-[[acetyl(methyl)amino]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The InChIKey is UEXGZFQHGZBWMJ-SFYZADRCSA-N. The full InChI is InChI=1S/C10H16N4O7S/c1-6(15)12(2)11-9(16)8-4-3-7-5-13(8)10(17)14(7)21-22(18,19)20/h7-8H,3-5H2,1-2H3,(H,11,16)(H,18,19,20)/t7-,8+/m1/s1.
What are the key properties of [(2S,5R)-2-[[acetyl(methyl)amino]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
[(2S,5R)-2-[[acetyl(methyl)amino]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate has a molecular weight of 336.33 g/mol, XLogP of -1.50, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,5R)-2-[[acetyl(methyl)amino]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate is sourced from PubChem (CID 78426887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).