5-[2-[3-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]acetyl]-2-oxo-1,3-benzoxazole-3-carboxylic acid

C21H28N2O7Si — CID 91358630

About 5-[2-[3-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]acetyl]-2-oxo-1,3-benzoxazole-3-carboxylic acid

5-[2-[3-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]acetyl]-2-oxo-1,3-benzoxazole-3-carboxylic acid (PubChem CID 91358630) has the molecular formula C21H28N2O7Si and a molecular weight of 448.55 g/mol. Its IUPAC name is 5-[2-[3-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]acetyl]-2-oxo-1,3-benzoxazole-3-carboxylic acid.

Molecular Properties

• Compound Name: 5-[2-[3-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]acetyl]-2-oxo-1,3-benzoxazole-3-carboxylic acid
• PubChem CID: 91358630
• Molecular Formula: C21H28N2O7Si
• Molecular Weight: 448.55 g/mol
• Exact Mass: 448.17
• IUPAC Name: 5-[2-[3-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]acetyl]-2-oxo-1,3-benzoxazole-3-carboxylic acid
• SMILES: CC(O[Si](C)(C)C(C)(C)C)C1C(=O)NC1CC(=O)c1ccc2oc(=O)n(C(=O)O)c2c1
• InChI: InChI=1S/C21H28N2O7Si/c1-11(30-31(5,6)21(2,3)4)17-13(22-18(17)25)10-15(24)12-7-8-16-14(9-12)23(19(26)27)20(28)29-16/h7-9,11,13,17H,10H2,1-6H3,(H,22,25)(H,26,27)
• InChIKey: RFWWGSZOXCMZTJ-UHFFFAOYSA-N
• XLogP: 3.22
• TPSA: 127.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	448.55
LogP ≤ 5	3.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[2-[3-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]acetyl]-2-oxo-1,3-benzoxazole-3-carboxylic acid?

The IUPAC name of 5-[2-[3-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]acetyl]-2-oxo-1,3-benzoxazole-3-carboxylic acid (CID 91358630) is 5-[2-[3-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]acetyl]-2-oxo-1,3-benzoxazole-3-carboxylic acid.

What is the SMILES notation for 5-[2-[3-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]acetyl]-2-oxo-1,3-benzoxazole-3-carboxylic acid?

The canonical SMILES for 5-[2-[3-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]acetyl]-2-oxo-1,3-benzoxazole-3-carboxylic acid is CC(O[Si](C)(C)C(C)(C)C)C1C(=O)NC1CC(=O)c1ccc2oc(=O)n(C(=O)O)c2c1.

What is the InChIKey of 5-[2-[3-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]acetyl]-2-oxo-1,3-benzoxazole-3-carboxylic acid?

The InChIKey is RFWWGSZOXCMZTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O7Si/c1-11(30-31(5,6)21(2,3)4)17-13(22-18(17)25)10-15(24)12-7-8-16-14(9-12)23(19(26)27)20(28)29-16/h7-9,11,13,17H,10H2,1-6H3,(H,22,25)(H,26,27).

What are the key properties of 5-[2-[3-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]acetyl]-2-oxo-1,3-benzoxazole-3-carboxylic acid?

5-[2-[3-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]acetyl]-2-oxo-1,3-benzoxazole-3-carboxylic acid has a molecular weight of 448.55 g/mol, XLogP of 3.22, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[3-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]acetyl]-2-oxo-1,3-benzoxazole-3-carboxylic acid is sourced from PubChem (CID 91358630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).