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

C13H20F2N4O7S — CID 123248499

IUPAC[4,4-difluoro-2-[(1-methylpiperidin-3-yl)oxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
SMILESCN1CCCC(ONC(=O)C2CC(F)(F)C3CN2C(=O)N3OS(=O)(=O)O)C1
InChIInChI=1S/C13H20F2N4O7S/c1-17-4-2-3-8(6-17)25-16-11(20)9-5-13(14,15)10-7-18(9)12(21)19(10)26-27(22,23)24/h8-10H,2-7H2,1H3,(H,16,20)(H,22,23,24)
InChIKeyXHVPSZWWNRCUAO-UHFFFAOYSA-N
MW414.39 g/mol
LogP-0.62
Rot. Bonds5

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

[4,4-difluoro-2-[(1-methylpiperidin-3-yl)oxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate (PubChem CID 123248499) has the molecular formula C13H20F2N4O7S and a molecular weight of 414.39 g/mol. Its IUPAC name is [4,4-difluoro-2-[(1-methylpiperidin-3-yl)oxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate.

Molecular Properties

Compound Name[4,4-difluoro-2-[(1-methylpiperidin-3-yl)oxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
PubChem CID123248499
Molecular FormulaC13H20F2N4O7S
Molecular Weight414.39 g/mol
Exact Mass414.10
IUPAC Name[4,4-difluoro-2-[(1-methylpiperidin-3-yl)oxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
SMILESCN1CCCC(ONC(=O)C2CC(F)(F)C3CN2C(=O)N3OS(=O)(=O)O)C1
InChIInChI=1S/C13H20F2N4O7S/c1-17-4-2-3-8(6-17)25-16-11(20)9-5-13(14,15)10-7-18(9)12(21)19(10)26-27(22,23)24/h8-10H,2-7H2,1H3,(H,16,20)(H,22,23,24)
InChIKeyXHVPSZWWNRCUAO-UHFFFAOYSA-N
XLogP-0.62
TPSA128.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.39
LogP ≤ 5-0.62
H-Bond Donors ≤ 52
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 Impurity 97
CID 44184260
[(2S,5S)-2-(azetidin-3-yloxycarbamoyl)-4,4-difluoro-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 78426451
[(2S,5S)-4,4-difluoro-7-oxo-2-(pyrrolidin-3-yloxycarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 78426588
[(2S,5S)-4,4-difluoro-7-oxo-2-(piperidin-3-yloxycarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 78426589
[(2S,5S)-4,4-difluoro-7-oxo-2-(piperidin-4-yloxycarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 78426590
[(2S,5S)-4,4-difluoro-2-[(1-methylazetidin-3-yl)oxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 78426591
[(2S,5S)-4,4-difluoro-2-[(1-methylpyrrolidin-3-yl)oxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 78426592
[(2S,5S)-2-[(5-carbamoylpyrrolidin-3-yl)oxycarbamoyl]-4,4-difluoro-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 78426725
[(2S,5S)-2-(3-azabicyclo[3.1.0]hexan-6-yloxycarbamoyl)-4,4-difluoro-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 78426726
[(2S,5S)-4,4-difluoro-2-(morpholin-3-ylmethoxycarbamoyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 78426727
[(2S,5S)-2-(2-aminoethoxycarbamoyl)-4,4-difluoro-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 78427143
[(2S,5S)-4,4-difluoro-2-[2-(methylamino)ethoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 78427144

Frequently Asked Questions

What is the IUPAC name of [4,4-difluoro-2-[(1-methylpiperidin-3-yl)oxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The IUPAC name of [4,4-difluoro-2-[(1-methylpiperidin-3-yl)oxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate (CID 123248499) is [4,4-difluoro-2-[(1-methylpiperidin-3-yl)oxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate.
What is the SMILES notation for [4,4-difluoro-2-[(1-methylpiperidin-3-yl)oxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The canonical SMILES for [4,4-difluoro-2-[(1-methylpiperidin-3-yl)oxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate is CN1CCCC(ONC(=O)C2CC(F)(F)C3CN2C(=O)N3OS(=O)(=O)O)C1.
What is the InChIKey of [4,4-difluoro-2-[(1-methylpiperidin-3-yl)oxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The InChIKey is XHVPSZWWNRCUAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20F2N4O7S/c1-17-4-2-3-8(6-17)25-16-11(20)9-5-13(14,15)10-7-18(9)12(21)19(10)26-27(22,23)24/h8-10H,2-7H2,1H3,(H,16,20)(H,22,23,24).
What are the key properties of [4,4-difluoro-2-[(1-methylpiperidin-3-yl)oxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
[4,4-difluoro-2-[(1-methylpiperidin-3-yl)oxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate has a molecular weight of 414.39 g/mol, XLogP of -0.62, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4,4-difluoro-2-[(1-methylpiperidin-3-yl)oxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate is sourced from PubChem (CID 123248499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).