[2-(3-butanoyloxypropoxy)acetyl]-[[4-[2-oxo-2-(2-oxoazetidin-1-yl)ethyl]phenyl]methyl]azanide;rubidium(1+)

C21H27N2O6Rb — CID 59745767

About [2-(3-butanoyloxypropoxy)acetyl]-[[4-[2-oxo-2-(2-oxoazetidin-1-yl)ethyl]phenyl]methyl]azanide;rubidium(1+)

[2-(3-butanoyloxypropoxy)acetyl]-[[4-[2-oxo-2-(2-oxoazetidin-1-yl)ethyl]phenyl]methyl]azanide;rubidium(1+) (PubChem CID 59745767) has the molecular formula C21H27N2O6Rb and a molecular weight of 488.92 g/mol. Its IUPAC name is [2-(3-butanoyloxypropoxy)acetyl]-[[4-[2-oxo-2-(2-oxoazetidin-1-yl)ethyl]phenyl]methyl]azanide;rubidium(1+).

Molecular Properties

• Compound Name: [2-(3-butanoyloxypropoxy)acetyl]-[[4-[2-oxo-2-(2-oxoazetidin-1-yl)ethyl]phenyl]methyl]azanide;rubidium(1+)
• PubChem CID: 59745767
• Molecular Formula: C21H27N2O6Rb
• Molecular Weight: 488.92 g/mol
• Exact Mass: 488.10
• IUPAC Name: [2-(3-butanoyloxypropoxy)acetyl]-[[4-[2-oxo-2-(2-oxoazetidin-1-yl)ethyl]phenyl]methyl]azanide;rubidium(1+)
• SMILES: CCCC(=O)OCCCOCC(=O)[N-]Cc1ccc(CC(=O)N2CCC2=O)cc1.[Rb+]
• InChI: InChI=1S/C21H28N2O6.Rb/c1-2-4-21(27)29-12-3-11-28-15-18(24)22-14-17-7-5-16(6-8-17)13-20(26)23-10-9-19(23)25;/h5-8H,2-4,9-15H2,1H3,(H,22,24);/q;+1/p-1
• InChIKey: QVUWHHFWUKJKBY-UHFFFAOYSA-M
• XLogP: -0.86
• TPSA: 104.08 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	488.92
LogP ≤ 5	-0.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-(3-butanoyloxypropoxy)acetyl]-[[4-[2-oxo-2-(2-oxoazetidin-1-yl)ethyl]phenyl]methyl]azanide;rubidium(1+)?

The IUPAC name of [2-(3-butanoyloxypropoxy)acetyl]-[[4-[2-oxo-2-(2-oxoazetidin-1-yl)ethyl]phenyl]methyl]azanide;rubidium(1+) (CID 59745767) is [2-(3-butanoyloxypropoxy)acetyl]-[[4-[2-oxo-2-(2-oxoazetidin-1-yl)ethyl]phenyl]methyl]azanide;rubidium(1+).

What is the SMILES notation for [2-(3-butanoyloxypropoxy)acetyl]-[[4-[2-oxo-2-(2-oxoazetidin-1-yl)ethyl]phenyl]methyl]azanide;rubidium(1+)?

The canonical SMILES for [2-(3-butanoyloxypropoxy)acetyl]-[[4-[2-oxo-2-(2-oxoazetidin-1-yl)ethyl]phenyl]methyl]azanide;rubidium(1+) is CCCC(=O)OCCCOCC(=O)[N-]Cc1ccc(CC(=O)N2CCC2=O)cc1.[Rb+].

What is the InChIKey of [2-(3-butanoyloxypropoxy)acetyl]-[[4-[2-oxo-2-(2-oxoazetidin-1-yl)ethyl]phenyl]methyl]azanide;rubidium(1+)?

The InChIKey is QVUWHHFWUKJKBY-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H28N2O6.Rb/c1-2-4-21(27)29-12-3-11-28-15-18(24)22-14-17-7-5-16(6-8-17)13-20(26)23-10-9-19(23)25;/h5-8H,2-4,9-15H2,1H3,(H,22,24);/q;+1/p-1.

What are the key properties of [2-(3-butanoyloxypropoxy)acetyl]-[[4-[2-oxo-2-(2-oxoazetidin-1-yl)ethyl]phenyl]methyl]azanide;rubidium(1+)?

[2-(3-butanoyloxypropoxy)acetyl]-[[4-[2-oxo-2-(2-oxoazetidin-1-yl)ethyl]phenyl]methyl]azanide;rubidium(1+) has a molecular weight of 488.92 g/mol, XLogP of -0.86, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(3-butanoyloxypropoxy)acetyl]-[[4-[2-oxo-2-(2-oxoazetidin-1-yl)ethyl]phenyl]methyl]azanide;rubidium(1+) is sourced from PubChem (CID 59745767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).