[2-[(4-fluoropiperidin-3-yl)oxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate

C12H19FN4O7S — CID 140619837

IUPAC[2-[(4-fluoropiperidin-3-yl)oxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
SMILESO=C(NOC1CNCCC1F)C1CCC2CN1C(=O)N2OS(=O)(=O)O
InChIInChI=1S/C12H19FN4O7S/c13-8-3-4-14-5-10(8)23-15-11(18)9-2-1-7-6-16(9)12(19)17(7)24-25(20,21)22/h7-10,14H,1-6H2,(H,15,18)(H,20,21,22)
InChIKeyQGFKDSPPMLYXRO-UHFFFAOYSA-N
MW382.37 g/mol
LogP-1.26
Rot. Bonds5

About [2-[(4-fluoropiperidin-3-yl)oxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate

[2-[(4-fluoropiperidin-3-yl)oxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate (PubChem CID 140619837) has the molecular formula C12H19FN4O7S and a molecular weight of 382.37 g/mol. Its IUPAC name is [2-[(4-fluoropiperidin-3-yl)oxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate.

Molecular Properties

Compound Name[2-[(4-fluoropiperidin-3-yl)oxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
PubChem CID140619837
Molecular FormulaC12H19FN4O7S
Molecular Weight382.37 g/mol
Exact Mass382.10
IUPAC Name[2-[(4-fluoropiperidin-3-yl)oxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
SMILESO=C(NOC1CNCCC1F)C1CCC2CN1C(=O)N2OS(=O)(=O)O
InChIInChI=1S/C12H19FN4O7S/c13-8-3-4-14-5-10(8)23-15-11(18)9-2-1-7-6-16(9)12(19)17(7)24-25(20,21)22/h7-10,14H,1-6H2,(H,15,18)(H,20,21,22)
InChIKeyQGFKDSPPMLYXRO-UHFFFAOYSA-N
XLogP-1.26
TPSA137.51 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.37
LogP ≤ 5-1.26
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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Related Compounds

Relebactam
CID 44129647
Nacubactam
CID 73386748
Relebactam Impurity 111
CID 44184257
Relebactam Impurity 89
CID 44184715
Relebactam monohydrate
CID 76900350
[(2S,5R)-7-oxo-2-(piperazine-1-carbonyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 44182445
[(2S,5R)-2-(4-aminopiperidine-1-carbonyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 44182446
Relebactam Impurity 92
CID 44184258
Relebactam Impurity 91
CID 44184259
Relebactam Impurity 97
CID 44184260
[(2S,5R)-7-oxo-2-(piperidin-2-ylmethylcarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 44184566
[(2S,5R)-7-oxo-2-(2-piperidin-1-ylethylcarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 44184711

Frequently Asked Questions

What is the IUPAC name of [2-[(4-fluoropiperidin-3-yl)oxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The IUPAC name of [2-[(4-fluoropiperidin-3-yl)oxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate (CID 140619837) is [2-[(4-fluoropiperidin-3-yl)oxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate.
What is the SMILES notation for [2-[(4-fluoropiperidin-3-yl)oxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The canonical SMILES for [2-[(4-fluoropiperidin-3-yl)oxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate is O=C(NOC1CNCCC1F)C1CCC2CN1C(=O)N2OS(=O)(=O)O.
What is the InChIKey of [2-[(4-fluoropiperidin-3-yl)oxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The InChIKey is QGFKDSPPMLYXRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19FN4O7S/c13-8-3-4-14-5-10(8)23-15-11(18)9-2-1-7-6-16(9)12(19)17(7)24-25(20,21)22/h7-10,14H,1-6H2,(H,15,18)(H,20,21,22).
What are the key properties of [2-[(4-fluoropiperidin-3-yl)oxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
[2-[(4-fluoropiperidin-3-yl)oxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate has a molecular weight of 382.37 g/mol, XLogP of -1.26, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-fluoropiperidin-3-yl)oxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate is sourced from PubChem (CID 140619837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).