[(5R)-7-oxo-2-propan-2-yl-6-aza-1-azoniabicyclo[3.2.1]octan-6-yl] hydrogen sulfate

C9H17N2O5S+ — CID 155731194

IUPAC[(5R)-7-oxo-2-propan-2-yl-6-aza-1-azoniabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
SMILESCC(C)C1CC[C@@H]2C[NH+]1C(=O)N2OS(=O)(=O)O
InChIInChI=1S/C9H16N2O5S/c1-6(2)8-4-3-7-5-10(8)9(12)11(7)16-17(13,14)15/h6-8H,3-5H2,1-2H3,(H,13,14,15)/p+1/t7-,8?/m1/s1
InChIKeyGERRQJGYVFYLDF-GVHYBUMESA-O
MW265.31 g/mol
LogP-0.77
Rot. Bonds3

About [(5R)-7-oxo-2-propan-2-yl-6-aza-1-azoniabicyclo[3.2.1]octan-6-yl] hydrogen sulfate

[(5R)-7-oxo-2-propan-2-yl-6-aza-1-azoniabicyclo[3.2.1]octan-6-yl] hydrogen sulfate (PubChem CID 155731194) has the molecular formula C9H17N2O5S+ and a molecular weight of 265.31 g/mol. Its IUPAC name is [(5R)-7-oxo-2-propan-2-yl-6-aza-1-azoniabicyclo[3.2.1]octan-6-yl] hydrogen sulfate.

Molecular Properties

Compound Name[(5R)-7-oxo-2-propan-2-yl-6-aza-1-azoniabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
PubChem CID155731194
Molecular FormulaC9H17N2O5S+
Molecular Weight265.31 g/mol
Exact Mass265.09
IUPAC Name[(5R)-7-oxo-2-propan-2-yl-6-aza-1-azoniabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
SMILESCC(C)C1CC[C@@H]2C[NH+]1C(=O)N2OS(=O)(=O)O
InChIInChI=1S/C9H16N2O5S/c1-6(2)8-4-3-7-5-10(8)9(12)11(7)16-17(13,14)15/h6-8H,3-5H2,1-2H3,(H,13,14,15)/p+1/t7-,8?/m1/s1
InChIKeyGERRQJGYVFYLDF-GVHYBUMESA-O
XLogP-0.77
TPSA88.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 5-0.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(5R)-7-oxo-2-propan-2-yl-6-aza-1-azoniabicyclo[3.2.1]octan-6-yl] hydrogen sulfate with MolForge

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Related Compounds

(2S, 5R)-6-sulfooxy-2-(aminomethyl)-7-oxo-1,6-diaza-bicyclo [3.2.1]octane
CID 91669185
6-Sulfooxy-2-(amino methyl)-7-oxo-1,6-diazabicyclo[3.2.1]octane
CID 118011118
[(2R,5R)-2-(aminomethyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 118011119
[(2S)-2-(aminomethyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 122525561
[2-[[(1-Ethylpiperidin-4-yl)amino]methyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 134561170
(2S,5S)-2-propan-2-yl-1,6-diazabicyclo[3.2.1]octan-7-one
CID 146393522
(7-Oxo-2-propan-2-yl-6-aza-1-azoniabicyclo[3.2.1]octan-6-yl) hydrogen sulfate
CID 155731221
(7-Oxo-1,6-diazabicyclo[3.2.1]octan-6-yl) sulfate;triethylazanium
CID 157779062
(3-Methyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl) hydrogen sulfate
CID 166804689
(5,6-dipropyldecan-5-ylamino) [(5S)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate
CID 173520602
[(2S,5S)-2-(aminomethyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 173577607
[(5S)-3-methyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 173881220

Frequently Asked Questions

What is the IUPAC name of [(5R)-7-oxo-2-propan-2-yl-6-aza-1-azoniabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The IUPAC name of [(5R)-7-oxo-2-propan-2-yl-6-aza-1-azoniabicyclo[3.2.1]octan-6-yl] hydrogen sulfate (CID 155731194) is [(5R)-7-oxo-2-propan-2-yl-6-aza-1-azoniabicyclo[3.2.1]octan-6-yl] hydrogen sulfate.
What is the SMILES notation for [(5R)-7-oxo-2-propan-2-yl-6-aza-1-azoniabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The canonical SMILES for [(5R)-7-oxo-2-propan-2-yl-6-aza-1-azoniabicyclo[3.2.1]octan-6-yl] hydrogen sulfate is CC(C)C1CC[C@@H]2C[NH+]1C(=O)N2OS(=O)(=O)O.
What is the InChIKey of [(5R)-7-oxo-2-propan-2-yl-6-aza-1-azoniabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The InChIKey is GERRQJGYVFYLDF-GVHYBUMESA-O. The full InChI is InChI=1S/C9H16N2O5S/c1-6(2)8-4-3-7-5-10(8)9(12)11(7)16-17(13,14)15/h6-8H,3-5H2,1-2H3,(H,13,14,15)/p+1/t7-,8?/m1/s1.
What are the key properties of [(5R)-7-oxo-2-propan-2-yl-6-aza-1-azoniabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
[(5R)-7-oxo-2-propan-2-yl-6-aza-1-azoniabicyclo[3.2.1]octan-6-yl] hydrogen sulfate has a molecular weight of 265.31 g/mol, XLogP of -0.77, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(5R)-7-oxo-2-propan-2-yl-6-aza-1-azoniabicyclo[3.2.1]octan-6-yl] hydrogen sulfate is sourced from PubChem (CID 155731194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).