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

C11H18F2N4O7S — CID 78427274

IUPAC[(2S,5S)-4,4-difluoro-2-[2-(methylamino)propoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
SMILESCNC(C)CONC(=O)[C@@H]1CC(F)(F)[C@@H]2CN1C(=O)N2OS(=O)(=O)O
InChIInChI=1S/C11H18F2N4O7S/c1-6(14-2)5-23-15-9(18)7-3-11(12,13)8-4-16(7)10(19)17(8)24-25(20,21)22/h6-8,14H,3-5H2,1-2H3,(H,15,18)(H,20,21,22)/t6?,7-,8-/m0/s1
InChIKeyVIADBTZGFJZZFV-ALKRTJFJSA-N
MW388.35 g/mol
LogP-1.11
Rot. Bonds7

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

[(2S,5S)-4,4-difluoro-2-[2-(methylamino)propoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate (PubChem CID 78427274) has the molecular formula C11H18F2N4O7S and a molecular weight of 388.35 g/mol. Its IUPAC name is [(2S,5S)-4,4-difluoro-2-[2-(methylamino)propoxycarbamoyl]-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)propoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
PubChem CID78427274
Molecular FormulaC11H18F2N4O7S
Molecular Weight388.35 g/mol
Exact Mass388.09
IUPAC Name[(2S,5S)-4,4-difluoro-2-[2-(methylamino)propoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
SMILESCNC(C)CONC(=O)[C@@H]1CC(F)(F)[C@@H]2CN1C(=O)N2OS(=O)(=O)O
InChIInChI=1S/C11H18F2N4O7S/c1-6(14-2)5-23-15-9(18)7-3-11(12,13)8-4-16(7)10(19)17(8)24-25(20,21)22/h6-8,14H,3-5H2,1-2H3,(H,15,18)(H,20,21,22)/t6?,7-,8-/m0/s1
InChIKeyVIADBTZGFJZZFV-ALKRTJFJSA-N
XLogP-1.11
TPSA137.51 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.35
LogP ≤ 5-1.11
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)propoxycarbamoyl]-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)propoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate (CID 78427274) is [(2S,5S)-4,4-difluoro-2-[2-(methylamino)propoxycarbamoyl]-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)propoxycarbamoyl]-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)propoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate is CNC(C)CONC(=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)propoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The InChIKey is VIADBTZGFJZZFV-ALKRTJFJSA-N. The full InChI is InChI=1S/C11H18F2N4O7S/c1-6(14-2)5-23-15-9(18)7-3-11(12,13)8-4-16(7)10(19)17(8)24-25(20,21)22/h6-8,14H,3-5H2,1-2H3,(H,15,18)(H,20,21,22)/t6?,7-,8-/m0/s1.
What are the key properties of [(2S,5S)-4,4-difluoro-2-[2-(methylamino)propoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
[(2S,5S)-4,4-difluoro-2-[2-(methylamino)propoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate has a molecular weight of 388.35 g/mol, XLogP of -1.11, 7 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)propoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate is sourced from PubChem (CID 78427274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).