[(2S,5R)-2-[5-[2-(azetidin-3-yl)ethyl]-1,2-oxazol-3-yl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-2-[5-(2-cyclobutylethyl)-1,2-oxazol-3-yl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate;tetrabutylazanium

C45H76N8O12S2 — CID 160979589

About [(2S,5R)-2-[5-[2-(azetidin-3-yl)ethyl]-1,2-oxazol-3-yl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-2-[5-(2-cyclobutylethyl)-1,2-oxazol-3-yl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate;tetrabutylazanium

[(2S,5R)-2-[5-[2-(azetidin-3-yl)ethyl]-1,2-oxazol-3-yl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-2-[5-(2-cyclobutylethyl)-1,2-oxazol-3-yl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate;tetrabutylazanium (PubChem CID 160979589) has the molecular formula C45H76N8O12S2 and a molecular weight of 985.28 g/mol. Its IUPAC name is [(2S,5R)-2-[5-[2-(azetidin-3-yl)ethyl]-1,2-oxazol-3-yl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-2-[5-(2-cyclobutylethyl)-1,2-oxazol-3-yl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate;tetrabutylazanium.

Molecular Properties

• Compound Name: [(2S,5R)-2-[5-[2-(azetidin-3-yl)ethyl]-1,2-oxazol-3-yl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-2-[5-(2-cyclobutylethyl)-1,2-oxazol-3-yl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate;tetrabutylazanium
• PubChem CID: 160979589
• Molecular Formula: C45H76N8O12S2
• Molecular Weight: 985.28 g/mol
• Exact Mass: 984.50
• IUPAC Name: [(2S,5R)-2-[5-[2-(azetidin-3-yl)ethyl]-1,2-oxazol-3-yl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-2-[5-(2-cyclobutylethyl)-1,2-oxazol-3-yl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate;tetrabutylazanium
• SMILES: CCCC[N+](CCCC)(CCCC)CCCC.O=C1N2C[C@@H](CC[C@H]2c2cc(CCC3CCC3)on2)N1OS(=O)(=O)[O-].O=C1N2C[C@@H](CC[C@H]2c2cc(CCC3CNC3)on2)N1OS(=O)(=O)O
• InChI: InChI=1S/C16H36N.C15H21N3O6S.C14H20N4O6S/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;19-15-17-9-11(18(15)24-25(20,21)22)5-7-14(17)13-8-12(23-16-13)6-4-10-2-1-3-10;19-14-17-8-10(18(14)24-25(20,21)22)2-4-13(17)12-5-11(23-16-12)3-1-9-6-15-7-9/h5-16H2,1-4H3;8,10-11,14H,1-7,9H2,(H,20,21,22);5,9-10,13,15H,1-4,6-8H2,(H,20,21,22)/q+1;;/p-1/t;11-,14+;10-,13+/m.11/s1
• InChIKey: LPXLSBLVUHWHBS-LWFRFDDJSA-M
• XLogP: 7.25
• TPSA: 241.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 24
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	985.28
LogP ≤ 5	7.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of [(2S,5R)-2-[5-[2-(azetidin-3-yl)ethyl]-1,2-oxazol-3-yl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-2-[5-(2-cyclobutylethyl)-1,2-oxazol-3-yl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate;tetrabutylazanium (CID 160979589) is [(2S,5R)-2-[5-[2-(azetidin-3-yl)ethyl]-1,2-oxazol-3-yl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-2-[5-(2-cyclobutylethyl)-1,2-oxazol-3-yl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate;tetrabutylazanium.

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

The canonical SMILES for [(2S,5R)-2-[5-[2-(azetidin-3-yl)ethyl]-1,2-oxazol-3-yl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-2-[5-(2-cyclobutylethyl)-1,2-oxazol-3-yl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate;tetrabutylazanium is CCCC[N+](CCCC)(CCCC)CCCC.O=C1N2C[C@@H](CC[C@H]2c2cc(CCC3CCC3)on2)N1OS(=O)(=O)[O-].O=C1N2C[C@@H](CC[C@H]2c2cc(CCC3CNC3)on2)N1OS(=O)(=O)O.

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

The InChIKey is LPXLSBLVUHWHBS-LWFRFDDJSA-M. The full InChI is InChI=1S/C16H36N.C15H21N3O6S.C14H20N4O6S/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;19-15-17-9-11(18(15)24-25(20,21)22)5-7-14(17)13-8-12(23-16-13)6-4-10-2-1-3-10;19-14-17-8-10(18(14)24-25(20,21)22)2-4-13(17)12-5-11(23-16-12)3-1-9-6-15-7-9/h5-16H2,1-4H3;8,10-11,14H,1-7,9H2,(H,20,21,22);5,9-10,13,15H,1-4,6-8H2,(H,20,21,22)/q+1;;/p-1/t;11-,14+;10-,13+/m.11/s1.

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

[(2S,5R)-2-[5-[2-(azetidin-3-yl)ethyl]-1,2-oxazol-3-yl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-2-[5-(2-cyclobutylethyl)-1,2-oxazol-3-yl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate;tetrabutylazanium has a molecular weight of 985.28 g/mol, XLogP of 7.25, 24 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,5R)-2-[5-[2-(azetidin-3-yl)ethyl]-1,2-oxazol-3-yl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate;[(2S,5R)-2-[5-(2-cyclobutylethyl)-1,2-oxazol-3-yl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] sulfate;tetrabutylazanium is sourced from PubChem (CID 160979589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).