[(2S,5R)-2-[[(2S)-azetidin-2-yl]methyl-hydroxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate

C11H18N4O7S — CID 73388207

IUPAC[(2S,5R)-2-[[(2S)-azetidin-2-yl]methyl-hydroxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
SMILESO=C([C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O)N(O)C[C@@H]1CCN1
InChIInChI=1S/C11H18N4O7S/c16-10(14(18)5-7-3-4-12-7)9-2-1-8-6-13(9)11(17)15(8)22-23(19,20)21/h7-9,12,18H,1-6H2,(H,19,20,21)/t7-,8+,9-/m0/s1
InChIKeyYLGWYUUHLICHJM-YIZRAAEISA-N
MW350.35 g/mol
LogP-1.43
Rot. Bonds5

About [(2S,5R)-2-[[(2S)-azetidin-2-yl]methyl-hydroxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate

[(2S,5R)-2-[[(2S)-azetidin-2-yl]methyl-hydroxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate (PubChem CID 73388207) has the molecular formula C11H18N4O7S and a molecular weight of 350.35 g/mol. Its IUPAC name is [(2S,5R)-2-[[(2S)-azetidin-2-yl]methyl-hydroxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate.

Molecular Properties

Compound Name[(2S,5R)-2-[[(2S)-azetidin-2-yl]methyl-hydroxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
PubChem CID73388207
Molecular FormulaC11H18N4O7S
Molecular Weight350.35 g/mol
Exact Mass350.09
IUPAC Name[(2S,5R)-2-[[(2S)-azetidin-2-yl]methyl-hydroxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
SMILESO=C([C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O)N(O)C[C@@H]1CCN1
InChIInChI=1S/C11H18N4O7S/c16-10(14(18)5-7-3-4-12-7)9-2-1-8-6-13(9)11(17)15(8)22-23(19,20)21/h7-9,12,18H,1-6H2,(H,19,20,21)/t7-,8+,9-/m0/s1
InChIKeyYLGWYUUHLICHJM-YIZRAAEISA-N
XLogP-1.43
TPSA139.72 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.35
LogP ≤ 5-1.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze [(2S,5R)-2-[[(2S)-azetidin-2-yl]methyl-hydroxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(2S,5R)-2-[[(2S)-azetidin-2-yl]methyl-hydroxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The IUPAC name of [(2S,5R)-2-[[(2S)-azetidin-2-yl]methyl-hydroxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate (CID 73388207) is [(2S,5R)-2-[[(2S)-azetidin-2-yl]methyl-hydroxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate.
What is the SMILES notation for [(2S,5R)-2-[[(2S)-azetidin-2-yl]methyl-hydroxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The canonical SMILES for [(2S,5R)-2-[[(2S)-azetidin-2-yl]methyl-hydroxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate is O=C([C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O)N(O)C[C@@H]1CCN1.
What is the InChIKey of [(2S,5R)-2-[[(2S)-azetidin-2-yl]methyl-hydroxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
The InChIKey is YLGWYUUHLICHJM-YIZRAAEISA-N. The full InChI is InChI=1S/C11H18N4O7S/c16-10(14(18)5-7-3-4-12-7)9-2-1-8-6-13(9)11(17)15(8)22-23(19,20)21/h7-9,12,18H,1-6H2,(H,19,20,21)/t7-,8+,9-/m0/s1.
What are the key properties of [(2S,5R)-2-[[(2S)-azetidin-2-yl]methyl-hydroxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?
[(2S,5R)-2-[[(2S)-azetidin-2-yl]methyl-hydroxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate has a molecular weight of 350.35 g/mol, XLogP of -1.43, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,5R)-2-[[(2S)-azetidin-2-yl]methyl-hydroxycarbamoyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate is sourced from PubChem (CID 73388207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).