[4,4-difluoro-2-[(1-methylpyrrolidin-2-yl)methoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate

C13H20F2N4O7S — CID 123358642

IUPAC[4,4-difluoro-2-[(1-methylpyrrolidin-2-yl)methoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
SMILESCN1CCCC1CONC(=O)C1CC(F)(F)C2CN1C(=O)N2OS(=O)(=O)O
InChIInChI=1S/C13H20F2N4O7S/c1-17-4-2-3-8(17)7-25-16-11(20)9-5-13(14,15)10-6-18(9)12(21)19(10)26-27(22,23)24/h8-10H,2-7H2,1H3,(H,16,20)(H,22,23,24)
InChIKeyZBFGFTUMZNUBJH-UHFFFAOYSA-N
MW414.39 g/mol
LogP-0.62
Rot. Bonds6

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

[4,4-difluoro-2-[(1-methylpyrrolidin-2-yl)methoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate (PubChem CID 123358642) has the molecular formula C13H20F2N4O7S and a molecular weight of 414.39 g/mol. Its IUPAC name is [4,4-difluoro-2-[(1-methylpyrrolidin-2-yl)methoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate.

Molecular Properties

Compound Name[4,4-difluoro-2-[(1-methylpyrrolidin-2-yl)methoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
PubChem CID123358642
Molecular FormulaC13H20F2N4O7S
Molecular Weight414.39 g/mol
Exact Mass414.10
IUPAC Name[4,4-difluoro-2-[(1-methylpyrrolidin-2-yl)methoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
SMILESCN1CCCC1CONC(=O)C1CC(F)(F)C2CN1C(=O)N2OS(=O)(=O)O
InChIInChI=1S/C13H20F2N4O7S/c1-17-4-2-3-8(17)7-25-16-11(20)9-5-13(14,15)10-6-18(9)12(21)19(10)26-27(22,23)24/h8-10H,2-7H2,1H3,(H,16,20)(H,22,23,24)
InChIKeyZBFGFTUMZNUBJH-UHFFFAOYSA-N
XLogP-0.62
TPSA128.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
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

[(2S,5R)-7-oxo-2-[[(2S,4R)-4-[(2,2,2-trifluoroacetyl)amino]pyrrolidin-2-yl]methoxycarbamoyl]-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 73387895
[(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-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)-4,4-difluoro-2-(1,2-oxazolidin-4-yloxycarbamoyl)-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 78426593
[(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-(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
[(2S,5S)-2-(2-aminopropoxycarbamoyl)-4,4-difluoro-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 78427145
[(2S,5S)-2-(3-aminopropoxycarbamoyl)-4,4-difluoro-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 78427146
[(2S,5S)-4,4-difluoro-2-[3-(methylamino)propoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 78427147
[(2S,5S)-4,4-difluoro-2-[2-(methylamino)propoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 78427274

Frequently Asked Questions

What is the IUPAC name of [4,4-difluoro-2-[(1-methylpyrrolidin-2-yl)methoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The IUPAC name of [4,4-difluoro-2-[(1-methylpyrrolidin-2-yl)methoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate (CID 123358642) is [4,4-difluoro-2-[(1-methylpyrrolidin-2-yl)methoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate.
What is the SMILES notation for [4,4-difluoro-2-[(1-methylpyrrolidin-2-yl)methoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The canonical SMILES for [4,4-difluoro-2-[(1-methylpyrrolidin-2-yl)methoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate is CN1CCCC1CONC(=O)C1CC(F)(F)C2CN1C(=O)N2OS(=O)(=O)O.
What is the InChIKey of [4,4-difluoro-2-[(1-methylpyrrolidin-2-yl)methoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The InChIKey is ZBFGFTUMZNUBJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20F2N4O7S/c1-17-4-2-3-8(17)7-25-16-11(20)9-5-13(14,15)10-6-18(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-methylpyrrolidin-2-yl)methoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
[4,4-difluoro-2-[(1-methylpyrrolidin-2-yl)methoxycarbamoyl]-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, 6 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-methylpyrrolidin-2-yl)methoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate is sourced from PubChem (CID 123358642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).