[(2S,5S)-4,4-difluoro-2-[(1-methylpyrrolidin-3-yl)oxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate

C12H18F2N4O7S — CID 78426592

IUPAC[(2S,5S)-4,4-difluoro-2-[(1-methylpyrrolidin-3-yl)oxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
SMILESCN1CCC(ONC(=O)[C@@H]2CC(F)(F)[C@@H]3CN2C(=O)N3OS(=O)(=O)O)C1
InChIInChI=1S/C12H18F2N4O7S/c1-16-3-2-7(5-16)24-15-10(19)8-4-12(13,14)9-6-17(8)11(20)18(9)25-26(21,22)23/h7-9H,2-6H2,1H3,(H,15,19)(H,21,22,23)/t7?,8-,9-/m0/s1
InChIKeyYZCIVPCYGDMOHL-NPPUSCPJSA-N
MW400.36 g/mol
LogP-1.01
Rot. Bonds5

About [(2S,5S)-4,4-difluoro-2-[(1-methylpyrrolidin-3-yl)oxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate

[(2S,5S)-4,4-difluoro-2-[(1-methylpyrrolidin-3-yl)oxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate (PubChem CID 78426592) has the molecular formula C12H18F2N4O7S and a molecular weight of 400.36 g/mol. Its IUPAC name is [(2S,5S)-4,4-difluoro-2-[(1-methylpyrrolidin-3-yl)oxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate.

Molecular Properties

Compound Name[(2S,5S)-4,4-difluoro-2-[(1-methylpyrrolidin-3-yl)oxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
PubChem CID78426592
Molecular FormulaC12H18F2N4O7S
Molecular Weight400.36 g/mol
Exact Mass400.09
IUPAC Name[(2S,5S)-4,4-difluoro-2-[(1-methylpyrrolidin-3-yl)oxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
SMILESCN1CCC(ONC(=O)[C@@H]2CC(F)(F)[C@@H]3CN2C(=O)N3OS(=O)(=O)O)C1
InChIInChI=1S/C12H18F2N4O7S/c1-16-3-2-7(5-16)24-15-10(19)8-4-12(13,14)9-6-17(8)11(20)18(9)25-26(21,22)23/h7-9H,2-6H2,1H3,(H,15,19)(H,21,22,23)/t7?,8-,9-/m0/s1
InChIKeyYZCIVPCYGDMOHL-NPPUSCPJSA-N
XLogP-1.01
TPSA128.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.36
LogP ≤ 5-1.01
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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Frequently Asked Questions

What is the IUPAC name of [(2S,5S)-4,4-difluoro-2-[(1-methylpyrrolidin-3-yl)oxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The IUPAC name of [(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) is [(2S,5S)-4,4-difluoro-2-[(1-methylpyrrolidin-3-yl)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-[(1-methylpyrrolidin-3-yl)oxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The canonical SMILES for [(2S,5S)-4,4-difluoro-2-[(1-methylpyrrolidin-3-yl)oxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate is CN1CCC(ONC(=O)[C@@H]2CC(F)(F)[C@@H]3CN2C(=O)N3OS(=O)(=O)O)C1.
What is the InChIKey of [(2S,5S)-4,4-difluoro-2-[(1-methylpyrrolidin-3-yl)oxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The InChIKey is YZCIVPCYGDMOHL-NPPUSCPJSA-N. The full InChI is InChI=1S/C12H18F2N4O7S/c1-16-3-2-7(5-16)24-15-10(19)8-4-12(13,14)9-6-17(8)11(20)18(9)25-26(21,22)23/h7-9H,2-6H2,1H3,(H,15,19)(H,21,22,23)/t7?,8-,9-/m0/s1.
What are the key properties of [(2S,5S)-4,4-difluoro-2-[(1-methylpyrrolidin-3-yl)oxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
[(2S,5S)-4,4-difluoro-2-[(1-methylpyrrolidin-3-yl)oxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate has a molecular weight of 400.36 g/mol, XLogP of -1.01, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,5S)-4,4-difluoro-2-[(1-methylpyrrolidin-3-yl)oxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate is sourced from PubChem (CID 78426592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).