[(2S,5S)-2-[methyl(piperidin-4-yl)carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate

C13H22N4O6S — CID 122196755

IUPAC[(2S,5S)-2-[methyl(piperidin-4-yl)carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
SMILESCN(C(=O)[C@@H]1CC[C@H]2CN1C(=O)N2OS(=O)(=O)O)C1CCNCC1
InChIInChI=1S/C13H22N4O6S/c1-15(9-4-6-14-7-5-9)12(18)11-3-2-10-8-16(11)13(19)17(10)23-24(20,21)22/h9-11,14H,2-8H2,1H3,(H,20,21,22)/t10-,11-/m0/s1
InChIKeyMUCJIRYYFHQWJE-QWRGUYRKSA-N
MW362.41 g/mol
LogP-0.80
Rot. Bonds4

About [(2S,5S)-2-[methyl(piperidin-4-yl)carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate

[(2S,5S)-2-[methyl(piperidin-4-yl)carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate (PubChem CID 122196755) has the molecular formula C13H22N4O6S and a molecular weight of 362.41 g/mol. Its IUPAC name is [(2S,5S)-2-[methyl(piperidin-4-yl)carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate.

Molecular Properties

Compound Name[(2S,5S)-2-[methyl(piperidin-4-yl)carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
PubChem CID122196755
Molecular FormulaC13H22N4O6S
Molecular Weight362.41 g/mol
Exact Mass362.13
IUPAC Name[(2S,5S)-2-[methyl(piperidin-4-yl)carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
SMILESCN(C(=O)[C@@H]1CC[C@H]2CN1C(=O)N2OS(=O)(=O)O)C1CCNCC1
InChIInChI=1S/C13H22N4O6S/c1-15(9-4-6-14-7-5-9)12(18)11-3-2-10-8-16(11)13(19)17(10)23-24(20,21)22/h9-11,14H,2-8H2,1H3,(H,20,21,22)/t10-,11-/m0/s1
InChIKeyMUCJIRYYFHQWJE-QWRGUYRKSA-N
XLogP-0.80
TPSA119.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.41
LogP ≤ 5-0.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Relebactam
CID 44129647
Avibactam
CID 9835049
Nacubactam
CID 73386748
Zidebactam
CID 77846445
(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
Relebactam monohydrate
CID 76900350

Frequently Asked Questions

What is the IUPAC name of [(2S,5S)-2-[methyl(piperidin-4-yl)carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The IUPAC name of [(2S,5S)-2-[methyl(piperidin-4-yl)carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate (CID 122196755) is [(2S,5S)-2-[methyl(piperidin-4-yl)carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate.
What is the SMILES notation for [(2S,5S)-2-[methyl(piperidin-4-yl)carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The canonical SMILES for [(2S,5S)-2-[methyl(piperidin-4-yl)carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate is CN(C(=O)[C@@H]1CC[C@H]2CN1C(=O)N2OS(=O)(=O)O)C1CCNCC1.
What is the InChIKey of [(2S,5S)-2-[methyl(piperidin-4-yl)carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The InChIKey is MUCJIRYYFHQWJE-QWRGUYRKSA-N. The full InChI is InChI=1S/C13H22N4O6S/c1-15(9-4-6-14-7-5-9)12(18)11-3-2-10-8-16(11)13(19)17(10)23-24(20,21)22/h9-11,14H,2-8H2,1H3,(H,20,21,22)/t10-,11-/m0/s1.
What are the key properties of [(2S,5S)-2-[methyl(piperidin-4-yl)carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
[(2S,5S)-2-[methyl(piperidin-4-yl)carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate has a molecular weight of 362.41 g/mol, XLogP of -0.80, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,5S)-2-[methyl(piperidin-4-yl)carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate is sourced from PubChem (CID 122196755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).