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

C12H18F2N4O7S — CID 90423240

IUPAC[(2S,5S)-4,4-difluoro-7-oxo-2-(pyrrolidin-2-ylmethoxycarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
SMILESO=C(NOCC1CCCN1)[C@@H]1CC(F)(F)[C@@H]2CN1C(=O)N2OS(=O)(=O)O
InChIInChI=1S/C12H18F2N4O7S/c13-12(14)4-8(10(19)16-24-6-7-2-1-3-15-7)17-5-9(12)18(11(17)20)25-26(21,22)23/h7-9,15H,1-6H2,(H,16,19)(H,21,22,23)/t7?,8-,9-/m0/s1
InChIKeyCSFIMKBNIFCJJJ-NPPUSCPJSA-N
MW400.36 g/mol
LogP-0.97
Rot. Bonds6

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

[(2S,5S)-4,4-difluoro-7-oxo-2-(pyrrolidin-2-ylmethoxycarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate (PubChem CID 90423240) has the molecular formula C12H18F2N4O7S and a molecular weight of 400.36 g/mol. Its IUPAC name is [(2S,5S)-4,4-difluoro-7-oxo-2-(pyrrolidin-2-ylmethoxycarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate.

Molecular Properties

Compound Name[(2S,5S)-4,4-difluoro-7-oxo-2-(pyrrolidin-2-ylmethoxycarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
PubChem CID90423240
Molecular FormulaC12H18F2N4O7S
Molecular Weight400.36 g/mol
Exact Mass400.09
IUPAC Name[(2S,5S)-4,4-difluoro-7-oxo-2-(pyrrolidin-2-ylmethoxycarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
SMILESO=C(NOCC1CCCN1)[C@@H]1CC(F)(F)[C@@H]2CN1C(=O)N2OS(=O)(=O)O
InChIInChI=1S/C12H18F2N4O7S/c13-12(14)4-8(10(19)16-24-6-7-2-1-3-15-7)17-5-9(12)18(11(17)20)25-26(21,22)23/h7-9,15H,1-6H2,(H,16,19)(H,21,22,23)/t7?,8-,9-/m0/s1
InChIKeyCSFIMKBNIFCJJJ-NPPUSCPJSA-N
XLogP-0.97
TPSA137.51 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.36
LogP ≤ 5-0.97
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-7-oxo-2-(pyrrolidin-2-ylmethoxycarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The IUPAC name of [(2S,5S)-4,4-difluoro-7-oxo-2-(pyrrolidin-2-ylmethoxycarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate (CID 90423240) is [(2S,5S)-4,4-difluoro-7-oxo-2-(pyrrolidin-2-ylmethoxycarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate.
What is the SMILES notation for [(2S,5S)-4,4-difluoro-7-oxo-2-(pyrrolidin-2-ylmethoxycarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The canonical SMILES for [(2S,5S)-4,4-difluoro-7-oxo-2-(pyrrolidin-2-ylmethoxycarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate is O=C(NOCC1CCCN1)[C@@H]1CC(F)(F)[C@@H]2CN1C(=O)N2OS(=O)(=O)O.
What is the InChIKey of [(2S,5S)-4,4-difluoro-7-oxo-2-(pyrrolidin-2-ylmethoxycarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The InChIKey is CSFIMKBNIFCJJJ-NPPUSCPJSA-N. The full InChI is InChI=1S/C12H18F2N4O7S/c13-12(14)4-8(10(19)16-24-6-7-2-1-3-15-7)17-5-9(12)18(11(17)20)25-26(21,22)23/h7-9,15H,1-6H2,(H,16,19)(H,21,22,23)/t7?,8-,9-/m0/s1.
What are the key properties of [(2S,5S)-4,4-difluoro-7-oxo-2-(pyrrolidin-2-ylmethoxycarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
[(2S,5S)-4,4-difluoro-7-oxo-2-(pyrrolidin-2-ylmethoxycarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate has a molecular weight of 400.36 g/mol, XLogP of -0.97, 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-7-oxo-2-(pyrrolidin-2-ylmethoxycarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate is sourced from PubChem (CID 90423240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).