[(2R,5R)-2-[5-(azetidin-3-yloxymethyl)-1,2-oxazol-3-yl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate

C13H18N4O7S — CID 71748201

About [(2R,5R)-2-[5-(azetidin-3-yloxymethyl)-1,2-oxazol-3-yl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate

[(2R,5R)-2-[5-(azetidin-3-yloxymethyl)-1,2-oxazol-3-yl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate (PubChem CID 71748201) has the molecular formula C13H18N4O7S and a molecular weight of 374.38 g/mol. Its IUPAC name is [(2R,5R)-2-[5-(azetidin-3-yloxymethyl)-1,2-oxazol-3-yl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate.

Molecular Properties

• Compound Name: [(2R,5R)-2-[5-(azetidin-3-yloxymethyl)-1,2-oxazol-3-yl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
• PubChem CID: 71748201
• Molecular Formula: C13H18N4O7S
• Molecular Weight: 374.38 g/mol
• Exact Mass: 374.09
• IUPAC Name: [(2R,5R)-2-[5-(azetidin-3-yloxymethyl)-1,2-oxazol-3-yl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
• SMILES: O=C1N2C[C@@H](CC[C@@H]2c2cc(COC3CNC3)on2)N1OS(=O)(=O)O
• InChI: InChI=1S/C13H18N4O7S/c18-13-16-6-8(17(13)24-25(19,20)21)1-2-12(16)11-3-9(23-15-11)7-22-10-4-14-5-10/h3,8,10,12,14H,1-2,4-7H2,(H,19,20,21)/t8-,12-/m1/s1
• InChIKey: JMBFOYYWPRAPEV-PRHODGIISA-N
• XLogP: -0.16
• TPSA: 134.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	374.38
LogP ≤ 5	-0.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,5R)-2-[5-(azetidin-3-yloxymethyl)-1,2-oxazol-3-yl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?

The IUPAC name of [(2R,5R)-2-[5-(azetidin-3-yloxymethyl)-1,2-oxazol-3-yl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate (CID 71748201) is [(2R,5R)-2-[5-(azetidin-3-yloxymethyl)-1,2-oxazol-3-yl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate.

What is the SMILES notation for [(2R,5R)-2-[5-(azetidin-3-yloxymethyl)-1,2-oxazol-3-yl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?

The canonical SMILES for [(2R,5R)-2-[5-(azetidin-3-yloxymethyl)-1,2-oxazol-3-yl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate is O=C1N2C[C@@H](CC[C@@H]2c2cc(COC3CNC3)on2)N1OS(=O)(=O)O.

What is the InChIKey of [(2R,5R)-2-[5-(azetidin-3-yloxymethyl)-1,2-oxazol-3-yl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?

The InChIKey is JMBFOYYWPRAPEV-PRHODGIISA-N. The full InChI is InChI=1S/C13H18N4O7S/c18-13-16-6-8(17(13)24-25(19,20)21)1-2-12(16)11-3-9(23-15-11)7-22-10-4-14-5-10/h3,8,10,12,14H,1-2,4-7H2,(H,19,20,21)/t8-,12-/m1/s1.

What are the key properties of [(2R,5R)-2-[5-(azetidin-3-yloxymethyl)-1,2-oxazol-3-yl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate?

[(2R,5R)-2-[5-(azetidin-3-yloxymethyl)-1,2-oxazol-3-yl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate has a molecular weight of 374.38 g/mol, XLogP of -0.16, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,5R)-2-[5-(azetidin-3-yloxymethyl)-1,2-oxazol-3-yl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate is sourced from PubChem (CID 71748201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).