[2-(2-aminoethoxycarbamoyl)-7-oxospiro[1,6-diazabicyclo[3.2.1]octane-4,1'-cyclopropane]-6-yl] hydrogen sulfate

C11H18N4O7S — CID 123192557

IUPAC[2-(2-aminoethoxycarbamoyl)-7-oxospiro[1,6-diazabicyclo[3.2.1]octane-4,1'-cyclopropane]-6-yl] hydrogen sulfate
SMILESNCCONC(=O)C1CC2(CC2)C2CN1C(=O)N2OS(=O)(=O)O
InChIInChI=1S/C11H18N4O7S/c12-3-4-21-13-9(16)7-5-11(1-2-11)8-6-14(7)10(17)15(8)22-23(18,19)20/h7-8H,1-6,12H2,(H,13,16)(H,18,19,20)
InChIKeyVJKBJCUSLOQYOC-UHFFFAOYSA-N
MW350.35 g/mol
LogP-1.61
Rot. Bonds6

About [2-(2-aminoethoxycarbamoyl)-7-oxospiro[1,6-diazabicyclo[3.2.1]octane-4,1'-cyclopropane]-6-yl] hydrogen sulfate

[2-(2-aminoethoxycarbamoyl)-7-oxospiro[1,6-diazabicyclo[3.2.1]octane-4,1'-cyclopropane]-6-yl] hydrogen sulfate (PubChem CID 123192557) has the molecular formula C11H18N4O7S and a molecular weight of 350.35 g/mol. Its IUPAC name is [2-(2-aminoethoxycarbamoyl)-7-oxospiro[1,6-diazabicyclo[3.2.1]octane-4,1'-cyclopropane]-6-yl] hydrogen sulfate.

Molecular Properties

Compound Name[2-(2-aminoethoxycarbamoyl)-7-oxospiro[1,6-diazabicyclo[3.2.1]octane-4,1'-cyclopropane]-6-yl] hydrogen sulfate
PubChem CID123192557
Molecular FormulaC11H18N4O7S
Molecular Weight350.35 g/mol
Exact Mass350.09
IUPAC Name[2-(2-aminoethoxycarbamoyl)-7-oxospiro[1,6-diazabicyclo[3.2.1]octane-4,1'-cyclopropane]-6-yl] hydrogen sulfate
SMILESNCCONC(=O)C1CC2(CC2)C2CN1C(=O)N2OS(=O)(=O)O
InChIInChI=1S/C11H18N4O7S/c12-3-4-21-13-9(16)7-5-11(1-2-11)8-6-14(7)10(17)15(8)22-23(18,19)20/h7-8H,1-6,12H2,(H,13,16)(H,18,19,20)
InChIKeyVJKBJCUSLOQYOC-UHFFFAOYSA-N
XLogP-1.61
TPSA151.50 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.35
LogP ≤ 5-1.61
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 [2-(2-aminoethoxycarbamoyl)-7-oxospiro[1,6-diazabicyclo[3.2.1]octane-4,1'-cyclopropane]-6-yl] hydrogen sulfate?
The IUPAC name of [2-(2-aminoethoxycarbamoyl)-7-oxospiro[1,6-diazabicyclo[3.2.1]octane-4,1'-cyclopropane]-6-yl] hydrogen sulfate (CID 123192557) is [2-(2-aminoethoxycarbamoyl)-7-oxospiro[1,6-diazabicyclo[3.2.1]octane-4,1'-cyclopropane]-6-yl] hydrogen sulfate.
What is the SMILES notation for [2-(2-aminoethoxycarbamoyl)-7-oxospiro[1,6-diazabicyclo[3.2.1]octane-4,1'-cyclopropane]-6-yl] hydrogen sulfate?
The canonical SMILES for [2-(2-aminoethoxycarbamoyl)-7-oxospiro[1,6-diazabicyclo[3.2.1]octane-4,1'-cyclopropane]-6-yl] hydrogen sulfate is NCCONC(=O)C1CC2(CC2)C2CN1C(=O)N2OS(=O)(=O)O.
What is the InChIKey of [2-(2-aminoethoxycarbamoyl)-7-oxospiro[1,6-diazabicyclo[3.2.1]octane-4,1'-cyclopropane]-6-yl] hydrogen sulfate?
The InChIKey is VJKBJCUSLOQYOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N4O7S/c12-3-4-21-13-9(16)7-5-11(1-2-11)8-6-14(7)10(17)15(8)22-23(18,19)20/h7-8H,1-6,12H2,(H,13,16)(H,18,19,20).
What are the key properties of [2-(2-aminoethoxycarbamoyl)-7-oxospiro[1,6-diazabicyclo[3.2.1]octane-4,1'-cyclopropane]-6-yl] hydrogen sulfate?
[2-(2-aminoethoxycarbamoyl)-7-oxospiro[1,6-diazabicyclo[3.2.1]octane-4,1'-cyclopropane]-6-yl] hydrogen sulfate has a molecular weight of 350.35 g/mol, XLogP of -1.61, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-aminoethoxycarbamoyl)-7-oxospiro[1,6-diazabicyclo[3.2.1]octane-4,1'-cyclopropane]-6-yl] hydrogen sulfate is sourced from PubChem (CID 123192557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).