[7-oxo-2-(pyrrolidin-2-ylmethoxycarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate

C12H20N4O7S — CID 123593232

IUPAC[7-oxo-2-(pyrrolidin-2-ylmethoxycarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
SMILESO=C(NOCC1CCCN1)C1CCC2CN1C(=O)N2OS(=O)(=O)O
InChIInChI=1S/C12H20N4O7S/c17-11(14-22-7-8-2-1-5-13-8)10-4-3-9-6-15(10)12(18)16(9)23-24(19,20)21/h8-10,13H,1-7H2,(H,14,17)(H,19,20,21)
InChIKeyZUNVUNFTDRACHR-UHFFFAOYSA-N
MW364.38 g/mol
LogP-1.21
Rot. Bonds6

About [7-oxo-2-(pyrrolidin-2-ylmethoxycarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate

[7-oxo-2-(pyrrolidin-2-ylmethoxycarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate (PubChem CID 123593232) has the molecular formula C12H20N4O7S and a molecular weight of 364.38 g/mol. Its IUPAC name is [7-oxo-2-(pyrrolidin-2-ylmethoxycarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate.

Molecular Properties

Compound Name[7-oxo-2-(pyrrolidin-2-ylmethoxycarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
PubChem CID123593232
Molecular FormulaC12H20N4O7S
Molecular Weight364.38 g/mol
Exact Mass364.11
IUPAC Name[7-oxo-2-(pyrrolidin-2-ylmethoxycarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
SMILESO=C(NOCC1CCCN1)C1CCC2CN1C(=O)N2OS(=O)(=O)O
InChIInChI=1S/C12H20N4O7S/c17-11(14-22-7-8-2-1-5-13-8)10-4-3-9-6-15(10)12(18)16(9)23-24(19,20)21/h8-10,13H,1-7H2,(H,14,17)(H,19,20,21)
InChIKeyZUNVUNFTDRACHR-UHFFFAOYSA-N
XLogP-1.21
TPSA137.51 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.38
LogP ≤ 5-1.21
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 [7-oxo-2-(pyrrolidin-2-ylmethoxycarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The IUPAC name of [7-oxo-2-(pyrrolidin-2-ylmethoxycarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate (CID 123593232) is [7-oxo-2-(pyrrolidin-2-ylmethoxycarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate.
What is the SMILES notation for [7-oxo-2-(pyrrolidin-2-ylmethoxycarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The canonical SMILES for [7-oxo-2-(pyrrolidin-2-ylmethoxycarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate is O=C(NOCC1CCCN1)C1CCC2CN1C(=O)N2OS(=O)(=O)O.
What is the InChIKey of [7-oxo-2-(pyrrolidin-2-ylmethoxycarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The InChIKey is ZUNVUNFTDRACHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O7S/c17-11(14-22-7-8-2-1-5-13-8)10-4-3-9-6-15(10)12(18)16(9)23-24(19,20)21/h8-10,13H,1-7H2,(H,14,17)(H,19,20,21).
What are the key properties of [7-oxo-2-(pyrrolidin-2-ylmethoxycarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
[7-oxo-2-(pyrrolidin-2-ylmethoxycarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate has a molecular weight of 364.38 g/mol, XLogP of -1.21, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [7-oxo-2-(pyrrolidin-2-ylmethoxycarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate is sourced from PubChem (CID 123593232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).