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

C10H16F2N4O7S — CID 78427144

IUPAC[(2S,5S)-4,4-difluoro-2-[2-(methylamino)ethoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
SMILESCNCCONC(=O)[C@@H]1CC(F)(F)[C@@H]2CN1C(=O)N2OS(=O)(=O)O
InChIInChI=1S/C10H16F2N4O7S/c1-13-2-3-22-14-8(17)6-4-10(11,12)7-5-15(6)9(18)16(7)23-24(19,20)21/h6-7,13H,2-5H2,1H3,(H,14,17)(H,19,20,21)/t6-,7-/m0/s1
InChIKeyPUUGMTXCQWPYCH-BQBZGAKWSA-N
MW374.32 g/mol
LogP-1.50
Rot. Bonds7

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

[(2S,5S)-4,4-difluoro-2-[2-(methylamino)ethoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate (PubChem CID 78427144) has the molecular formula C10H16F2N4O7S and a molecular weight of 374.32 g/mol. Its IUPAC name is [(2S,5S)-4,4-difluoro-2-[2-(methylamino)ethoxycarbamoyl]-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)ethoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
PubChem CID78427144
Molecular FormulaC10H16F2N4O7S
Molecular Weight374.32 g/mol
Exact Mass374.07
IUPAC Name[(2S,5S)-4,4-difluoro-2-[2-(methylamino)ethoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
SMILESCNCCONC(=O)[C@@H]1CC(F)(F)[C@@H]2CN1C(=O)N2OS(=O)(=O)O
InChIInChI=1S/C10H16F2N4O7S/c1-13-2-3-22-14-8(17)6-4-10(11,12)7-5-15(6)9(18)16(7)23-24(19,20)21/h6-7,13H,2-5H2,1H3,(H,14,17)(H,19,20,21)/t6-,7-/m0/s1
InChIKeyPUUGMTXCQWPYCH-BQBZGAKWSA-N
XLogP-1.50
TPSA137.51 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.32
LogP ≤ 5-1.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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)ethoxycarbamoyl]-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)ethoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate (CID 78427144) is [(2S,5S)-4,4-difluoro-2-[2-(methylamino)ethoxycarbamoyl]-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)ethoxycarbamoyl]-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)ethoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate is CNCCONC(=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)ethoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The InChIKey is PUUGMTXCQWPYCH-BQBZGAKWSA-N. The full InChI is InChI=1S/C10H16F2N4O7S/c1-13-2-3-22-14-8(17)6-4-10(11,12)7-5-15(6)9(18)16(7)23-24(19,20)21/h6-7,13H,2-5H2,1H3,(H,14,17)(H,19,20,21)/t6-,7-/m0/s1.
What are the key properties of [(2S,5S)-4,4-difluoro-2-[2-(methylamino)ethoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
[(2S,5S)-4,4-difluoro-2-[2-(methylamino)ethoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate has a molecular weight of 374.32 g/mol, XLogP of -1.50, 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)ethoxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate is sourced from PubChem (CID 78427144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).