[(2S,5S)-4,4-difluoro-2-[[2-(methylamino)cyclopentyl]oxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate

C13H20F2N4O7S — CID 78427656

IUPAC[(2S,5S)-4,4-difluoro-2-[[2-(methylamino)cyclopentyl]oxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
SMILESCNC1CCCC1ONC(=O)[C@@H]1CC(F)(F)[C@@H]2CN1C(=O)N2OS(=O)(=O)O
InChIInChI=1S/C13H20F2N4O7S/c1-16-7-3-2-4-9(7)25-17-11(20)8-5-13(14,15)10-6-18(8)12(21)19(10)26-27(22,23)24/h7-10,16H,2-6H2,1H3,(H,17,20)(H,22,23,24)/t7?,8-,9?,10-/m0/s1
InChIKeySGCZTFQCQSQYPL-LRHRNSLUSA-N
MW414.39 g/mol
LogP-0.58
Rot. Bonds6

About [(2S,5S)-4,4-difluoro-2-[[2-(methylamino)cyclopentyl]oxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate

[(2S,5S)-4,4-difluoro-2-[[2-(methylamino)cyclopentyl]oxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate (PubChem CID 78427656) has the molecular formula C13H20F2N4O7S and a molecular weight of 414.39 g/mol. Its IUPAC name is [(2S,5S)-4,4-difluoro-2-[[2-(methylamino)cyclopentyl]oxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate.

Molecular Properties

Compound Name[(2S,5S)-4,4-difluoro-2-[[2-(methylamino)cyclopentyl]oxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
PubChem CID78427656
Molecular FormulaC13H20F2N4O7S
Molecular Weight414.39 g/mol
Exact Mass414.10
IUPAC Name[(2S,5S)-4,4-difluoro-2-[[2-(methylamino)cyclopentyl]oxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
SMILESCNC1CCCC1ONC(=O)[C@@H]1CC(F)(F)[C@@H]2CN1C(=O)N2OS(=O)(=O)O
InChIInChI=1S/C13H20F2N4O7S/c1-16-7-3-2-4-9(7)25-17-11(20)8-5-13(14,15)10-6-18(8)12(21)19(10)26-27(22,23)24/h7-10,16H,2-6H2,1H3,(H,17,20)(H,22,23,24)/t7?,8-,9?,10-/m0/s1
InChIKeySGCZTFQCQSQYPL-LRHRNSLUSA-N
XLogP-0.58
TPSA137.51 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.39
LogP ≤ 5-0.58
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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Frequently Asked Questions

What is the IUPAC name of [(2S,5S)-4,4-difluoro-2-[[2-(methylamino)cyclopentyl]oxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The IUPAC name of [(2S,5S)-4,4-difluoro-2-[[2-(methylamino)cyclopentyl]oxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate (CID 78427656) is [(2S,5S)-4,4-difluoro-2-[[2-(methylamino)cyclopentyl]oxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate.
What is the SMILES notation for [(2S,5S)-4,4-difluoro-2-[[2-(methylamino)cyclopentyl]oxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The canonical SMILES for [(2S,5S)-4,4-difluoro-2-[[2-(methylamino)cyclopentyl]oxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate is CNC1CCCC1ONC(=O)[C@@H]1CC(F)(F)[C@@H]2CN1C(=O)N2OS(=O)(=O)O.
What is the InChIKey of [(2S,5S)-4,4-difluoro-2-[[2-(methylamino)cyclopentyl]oxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The InChIKey is SGCZTFQCQSQYPL-LRHRNSLUSA-N. The full InChI is InChI=1S/C13H20F2N4O7S/c1-16-7-3-2-4-9(7)25-17-11(20)8-5-13(14,15)10-6-18(8)12(21)19(10)26-27(22,23)24/h7-10,16H,2-6H2,1H3,(H,17,20)(H,22,23,24)/t7?,8-,9?,10-/m0/s1.
What are the key properties of [(2S,5S)-4,4-difluoro-2-[[2-(methylamino)cyclopentyl]oxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
[(2S,5S)-4,4-difluoro-2-[[2-(methylamino)cyclopentyl]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 -0.58, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,5S)-4,4-difluoro-2-[[2-(methylamino)cyclopentyl]oxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate is sourced from PubChem (CID 78427656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).