tert-butyl (2S)-2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]methyl]azetidine-1-carboxylate

C21H32BNO5 — CID 123562666

About tert-butyl (2S)-2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]methyl]azetidine-1-carboxylate

tert-butyl (2S)-2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]methyl]azetidine-1-carboxylate (PubChem CID 123562666) has the molecular formula C21H32BNO5 and a molecular weight of 389.30 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]methyl]azetidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2S)-2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]methyl]azetidine-1-carboxylate
• PubChem CID: 123562666
• Molecular Formula: C21H32BNO5
• Molecular Weight: 389.30 g/mol
• Exact Mass: 389.24
• IUPAC Name: tert-butyl (2S)-2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]methyl]azetidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CC[C@H]1COc1ccc(B2OC(C)(C)C(C)(C)O2)cc1
• InChI: InChI=1S/C21H32BNO5/c1-19(2,3)26-18(24)23-13-12-16(23)14-25-17-10-8-15(9-11-17)22-27-20(4,5)21(6,7)28-22/h8-11,16H,12-14H2,1-7H3/t16-/m0/s1
• InChIKey: LUXGCVWMAQUWFZ-INIZCTEOSA-N
• XLogP: 3.37
• TPSA: 57.23 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	389.30
LogP ≤ 5	3.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]methyl]azetidine-1-carboxylate?

The IUPAC name of tert-butyl (2S)-2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]methyl]azetidine-1-carboxylate (CID 123562666) is tert-butyl (2S)-2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]methyl]azetidine-1-carboxylate.

What is the SMILES notation for tert-butyl (2S)-2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]methyl]azetidine-1-carboxylate?

The canonical SMILES for tert-butyl (2S)-2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]methyl]azetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@H]1COc1ccc(B2OC(C)(C)C(C)(C)O2)cc1.

What is the InChIKey of tert-butyl (2S)-2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]methyl]azetidine-1-carboxylate?

The InChIKey is LUXGCVWMAQUWFZ-INIZCTEOSA-N. The full InChI is InChI=1S/C21H32BNO5/c1-19(2,3)26-18(24)23-13-12-16(23)14-25-17-10-8-15(9-11-17)22-27-20(4,5)21(6,7)28-22/h8-11,16H,12-14H2,1-7H3/t16-/m0/s1.

What are the key properties of tert-butyl (2S)-2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]methyl]azetidine-1-carboxylate?

tert-butyl (2S)-2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]methyl]azetidine-1-carboxylate has a molecular weight of 389.30 g/mol, XLogP of 3.37, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S)-2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]methyl]azetidine-1-carboxylate is sourced from PubChem (CID 123562666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).