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

C10H18N4O7S — CID 140696517

IUPAC[2-[2-(methylamino)ethoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
SMILESCNCCONC(=O)C1CCC2CN1C(=O)N2OS(=O)(=O)O
InChIInChI=1S/C10H18N4O7S/c1-11-4-5-20-12-9(15)8-3-2-7-6-13(8)10(16)14(7)21-22(17,18)19/h7-8,11H,2-6H2,1H3,(H,12,15)(H,17,18,19)
InChIKeyDQHXQJYMUGCQOA-UHFFFAOYSA-N
MW338.34 g/mol
LogP-1.74
Rot. Bonds7

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

[2-[2-(methylamino)ethoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate (PubChem CID 140696517) has the molecular formula C10H18N4O7S and a molecular weight of 338.34 g/mol. Its IUPAC name is [2-[2-(methylamino)ethoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate.

Molecular Properties

Compound Name[2-[2-(methylamino)ethoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
PubChem CID140696517
Molecular FormulaC10H18N4O7S
Molecular Weight338.34 g/mol
Exact Mass338.09
IUPAC Name[2-[2-(methylamino)ethoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
SMILESCNCCONC(=O)C1CCC2CN1C(=O)N2OS(=O)(=O)O
InChIInChI=1S/C10H18N4O7S/c1-11-4-5-20-12-9(15)8-3-2-7-6-13(8)10(16)14(7)21-22(17,18)19/h7-8,11H,2-6H2,1H3,(H,12,15)(H,17,18,19)
InChIKeyDQHXQJYMUGCQOA-UHFFFAOYSA-N
XLogP-1.74
TPSA137.51 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.34
LogP ≤ 5-1.74
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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Related Compounds

Relebactam
CID 44129647
Avibactam
CID 9835049
Nacubactam
CID 73386748
(2S,5R)-N-[(4S)-Azepan-4-yl]-7-oxo-6-(sulfooxy)-1,6-diazabicyclo[3.2.1]octane-2-carboxamide
CID 44183767
[(2S,5R)-2-[[(4R)-azepan-4-yl]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 44183768
[(2S,5R)-7-oxo-2-[[(3R)-pyrrolidin-3-yl]carbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 44183769
sulfuric acid mono-[(2S,5R)-7-oxo-2-((S)-pyrrolidin-3-ylcarbamoyl)-1,6-diaza-bicyclo[3.2.1]oct-6-yl]ester
CID 44184096
Relebactam Impurity 111
CID 44184257
[(2S,5R)-7-oxo-2-(piperidin-4-ylmethylcarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 44184567
Relebactam Impurity 89
CID 44184715
[(2S,5R)-2-(2-aminoethoxycarbamoyl)-7-oxospiro[1,6-diazabicyclo[3.2.1]octane-4,1'-cyclopropane]-6-yl] hydrogen sulfate
CID 78426018
Relebactam monohydrate
CID 76900350

Frequently Asked Questions

What is the IUPAC name of [2-[2-(methylamino)ethoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The IUPAC name of [2-[2-(methylamino)ethoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate (CID 140696517) is [2-[2-(methylamino)ethoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate.
What is the SMILES notation for [2-[2-(methylamino)ethoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The canonical SMILES for [2-[2-(methylamino)ethoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate is CNCCONC(=O)C1CCC2CN1C(=O)N2OS(=O)(=O)O.
What is the InChIKey of [2-[2-(methylamino)ethoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The InChIKey is DQHXQJYMUGCQOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N4O7S/c1-11-4-5-20-12-9(15)8-3-2-7-6-13(8)10(16)14(7)21-22(17,18)19/h7-8,11H,2-6H2,1H3,(H,12,15)(H,17,18,19).
What are the key properties of [2-[2-(methylamino)ethoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
[2-[2-(methylamino)ethoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate has a molecular weight of 338.34 g/mol, XLogP of -1.74, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(methylamino)ethoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate is sourced from PubChem (CID 140696517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).