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

C11H16F2N4O7S — CID 123759308

IUPAC[4,4-difluoro-7-oxo-2-(pyrrolidin-3-yloxycarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
SMILESO=C(NOC1CCNC1)C1CC(F)(F)C2CN1C(=O)N2OS(=O)(=O)O
InChIInChI=1S/C11H16F2N4O7S/c12-11(13)3-7(9(18)15-23-6-1-2-14-4-6)16-5-8(11)17(10(16)19)24-25(20,21)22/h6-8,14H,1-5H2,(H,15,18)(H,20,21,22)
InChIKeyQCSBRTVSJSRWPU-UHFFFAOYSA-N
MW386.33 g/mol
LogP-1.36
Rot. Bonds5

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

[4,4-difluoro-7-oxo-2-(pyrrolidin-3-yloxycarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate (PubChem CID 123759308) has the molecular formula C11H16F2N4O7S and a molecular weight of 386.33 g/mol. Its IUPAC name is [4,4-difluoro-7-oxo-2-(pyrrolidin-3-yloxycarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate.

Molecular Properties

Compound Name[4,4-difluoro-7-oxo-2-(pyrrolidin-3-yloxycarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
PubChem CID123759308
Molecular FormulaC11H16F2N4O7S
Molecular Weight386.33 g/mol
Exact Mass386.07
IUPAC Name[4,4-difluoro-7-oxo-2-(pyrrolidin-3-yloxycarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
SMILESO=C(NOC1CCNC1)C1CC(F)(F)C2CN1C(=O)N2OS(=O)(=O)O
InChIInChI=1S/C11H16F2N4O7S/c12-11(13)3-7(9(18)15-23-6-1-2-14-4-6)16-5-8(11)17(10(16)19)24-25(20,21)22/h6-8,14H,1-5H2,(H,15,18)(H,20,21,22)
InChIKeyQCSBRTVSJSRWPU-UHFFFAOYSA-N
XLogP-1.36
TPSA137.51 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.33
LogP ≤ 5-1.36
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

Nacubactam
CID 73386748
[(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
[(2S,5R)-7-oxo-2-(pyrrolidin-3-yloxycarbamoyl)spiro[1,6-diazabicyclo[3.2.1]octane-4,1'-cyclopropane]-6-yl] hydrogen sulfate
CID 78319087
[(2S,5R)-2-[(3R)-3-aminopyrrolidine-1-carbonyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 44182450
[(2S,5R)-2-[[(3R,4R)-4-aminopyrrolidin-3-yl]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 44184262
[(2S,5R)-2-[[(3R,4R)-4-hydroxypyrrolidin-3-yl]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 44184416
[(2S,5R)-2-[[(3R,4S)-4-hydroxypyrrolidin-3-yl]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 44184417
[(2S,5R)-2-[[(3R,4S)-4-fluoropyrrolidin-3-yl]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 44184418
[(2S,5R)-7-oxo-2-(pyrrolidin-2-ylmethylcarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 44184565
[(2S,5R)-2-[[(2S)-1,4-oxazepan-2-yl]methylcarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 58530013
[(2S,5R)-2-[[(3S,4R)-4-fluoropyrrolidin-3-yl]carbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 58530072

Frequently Asked Questions

What is the IUPAC name of [4,4-difluoro-7-oxo-2-(pyrrolidin-3-yloxycarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The IUPAC name of [4,4-difluoro-7-oxo-2-(pyrrolidin-3-yloxycarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate (CID 123759308) is [4,4-difluoro-7-oxo-2-(pyrrolidin-3-yloxycarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate.
What is the SMILES notation for [4,4-difluoro-7-oxo-2-(pyrrolidin-3-yloxycarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The canonical SMILES for [4,4-difluoro-7-oxo-2-(pyrrolidin-3-yloxycarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate is O=C(NOC1CCNC1)C1CC(F)(F)C2CN1C(=O)N2OS(=O)(=O)O.
What is the InChIKey of [4,4-difluoro-7-oxo-2-(pyrrolidin-3-yloxycarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The InChIKey is QCSBRTVSJSRWPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16F2N4O7S/c12-11(13)3-7(9(18)15-23-6-1-2-14-4-6)16-5-8(11)17(10(16)19)24-25(20,21)22/h6-8,14H,1-5H2,(H,15,18)(H,20,21,22).
What are the key properties of [4,4-difluoro-7-oxo-2-(pyrrolidin-3-yloxycarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
[4,4-difluoro-7-oxo-2-(pyrrolidin-3-yloxycarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate has a molecular weight of 386.33 g/mol, XLogP of -1.36, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4,4-difluoro-7-oxo-2-(pyrrolidin-3-yloxycarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate is sourced from PubChem (CID 123759308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).