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

C11H20N4O7S — CID 86268719

IUPAC[(2S,5R)-2-[2-(methylamino)propoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
SMILESCNC(C)CONC(=O)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O
InChIInChI=1S/C11H20N4O7S/c1-7(12-2)6-21-13-10(16)9-4-3-8-5-14(9)11(17)15(8)22-23(18,19)20/h7-9,12H,3-6H2,1-2H3,(H,13,16)(H,18,19,20)/t7?,8-,9+/m1/s1
InChIKeyBTNBNELCDXNDBM-ASODMVGOSA-N
MW352.37 g/mol
LogP-1.35
Rot. Bonds7

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

[(2S,5R)-2-[2-(methylamino)propoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate (PubChem CID 86268719) has the molecular formula C11H20N4O7S and a molecular weight of 352.37 g/mol. Its IUPAC name is [(2S,5R)-2-[2-(methylamino)propoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate.

Molecular Properties

Compound Name[(2S,5R)-2-[2-(methylamino)propoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
PubChem CID86268719
Molecular FormulaC11H20N4O7S
Molecular Weight352.37 g/mol
Exact Mass352.11
IUPAC Name[(2S,5R)-2-[2-(methylamino)propoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
SMILESCNC(C)CONC(=O)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O
InChIInChI=1S/C11H20N4O7S/c1-7(12-2)6-21-13-10(16)9-4-3-8-5-14(9)11(17)15(8)22-23(18,19)20/h7-9,12H,3-6H2,1-2H3,(H,13,16)(H,18,19,20)/t7?,8-,9+/m1/s1
InChIKeyBTNBNELCDXNDBM-ASODMVGOSA-N
XLogP-1.35
TPSA137.51 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.37
LogP ≤ 5-1.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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-[2-(methylamino)propoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The IUPAC name of [(2S,5R)-2-[2-(methylamino)propoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate (CID 86268719) is [(2S,5R)-2-[2-(methylamino)propoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate.
What is the SMILES notation for [(2S,5R)-2-[2-(methylamino)propoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The canonical SMILES for [(2S,5R)-2-[2-(methylamino)propoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate is CNC(C)CONC(=O)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O.
What is the InChIKey of [(2S,5R)-2-[2-(methylamino)propoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The InChIKey is BTNBNELCDXNDBM-ASODMVGOSA-N. The full InChI is InChI=1S/C11H20N4O7S/c1-7(12-2)6-21-13-10(16)9-4-3-8-5-14(9)11(17)15(8)22-23(18,19)20/h7-9,12H,3-6H2,1-2H3,(H,13,16)(H,18,19,20)/t7?,8-,9+/m1/s1.
What are the key properties of [(2S,5R)-2-[2-(methylamino)propoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
[(2S,5R)-2-[2-(methylamino)propoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate has a molecular weight of 352.37 g/mol, XLogP of -1.35, 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)propoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate is sourced from PubChem (CID 86268719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).