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

C25H40BNO4 — CID 154585587

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

tert-butyl 3-[(1S)-5-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pentyl]azetidine-1-carboxylate (PubChem CID 154585587) has the molecular formula C25H40BNO4 and a molecular weight of 429.41 g/mol. Its IUPAC name is tert-butyl 3-[(1S)-5-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pentyl]azetidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[(1S)-5-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pentyl]azetidine-1-carboxylate
• PubChem CID: 154585587
• Molecular Formula: C25H40BNO4
• Molecular Weight: 429.41 g/mol
• Exact Mass: 429.31
• IUPAC Name: tert-butyl 3-[(1S)-5-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pentyl]azetidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CC([C@H](CCCCc2ccccc2)B2OC(C)(C)C(C)(C)O2)C1
• InChI: InChI=1S/C25H40BNO4/c1-23(2,3)29-22(28)27-17-20(18-27)21(26-30-24(4,5)25(6,7)31-26)16-12-11-15-19-13-9-8-10-14-19/h8-10,13-14,20-21H,11-12,15-18H2,1-7H3/t21-/m0/s1
• InChIKey: GEJCSUBKBPZOJV-NRFANRHFSA-N
• XLogP: 5.73
• TPSA: 48.00 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	429.41
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of tert-butyl 3-[(1S)-5-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pentyl]azetidine-1-carboxylate (CID 154585587) is tert-butyl 3-[(1S)-5-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pentyl]azetidine-1-carboxylate.

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

The canonical SMILES for tert-butyl 3-[(1S)-5-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pentyl]azetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC([C@H](CCCCc2ccccc2)B2OC(C)(C)C(C)(C)O2)C1.

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

The InChIKey is GEJCSUBKBPZOJV-NRFANRHFSA-N. The full InChI is InChI=1S/C25H40BNO4/c1-23(2,3)29-22(28)27-17-20(18-27)21(26-30-24(4,5)25(6,7)31-26)16-12-11-15-19-13-9-8-10-14-19/h8-10,13-14,20-21H,11-12,15-18H2,1-7H3/t21-/m0/s1.

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

tert-butyl 3-[(1S)-5-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pentyl]azetidine-1-carboxylate has a molecular weight of 429.41 g/mol, XLogP of 5.73, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[(1S)-5-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pentyl]azetidine-1-carboxylate is sourced from PubChem (CID 154585587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).