2-O-benzyl 1-O-tert-butyl (4S)-4-azido-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]pyrrolidine-1,2-dicarboxylate

C27H41BN4O6 — CID 155755429

About 2-O-benzyl 1-O-tert-butyl (4S)-4-azido-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]pyrrolidine-1,2-dicarboxylate

2-O-benzyl 1-O-tert-butyl (4S)-4-azido-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]pyrrolidine-1,2-dicarboxylate (PubChem CID 155755429) has the molecular formula C27H41BN4O6 and a molecular weight of 528.46 g/mol. Its IUPAC name is 2-O-benzyl 1-O-tert-butyl (4S)-4-azido-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]pyrrolidine-1,2-dicarboxylate.

Molecular Properties

• Compound Name: 2-O-benzyl 1-O-tert-butyl (4S)-4-azido-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]pyrrolidine-1,2-dicarboxylate
• PubChem CID: 155755429
• Molecular Formula: C27H41BN4O6
• Molecular Weight: 528.46 g/mol
• Exact Mass: 528.31
• IUPAC Name: 2-O-benzyl 1-O-tert-butyl (4S)-4-azido-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]pyrrolidine-1,2-dicarboxylate
• SMILES: CC(C)(C)OC(=O)N1C[C@@H](N=[N+]=[N-])CC1(CCCCB1OC(C)(C)C(C)(C)O1)C(=O)OCc1ccccc1
• InChI: InChI=1S/C27H41BN4O6/c1-24(2,3)36-23(34)32-18-21(30-31-29)17-27(32,22(33)35-19-20-13-9-8-10-14-20)15-11-12-16-28-37-25(4,5)26(6,7)38-28/h8-10,13-14,21H,11-12,15-19H2,1-7H3/t21-,27?/m0/s1
• InChIKey: QEVCPPIQPTYOFC-LWAJAQLZSA-N
• XLogP: 6.05
• TPSA: 123.06 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.46
LogP ≤ 5	6.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-O-benzyl 1-O-tert-butyl (4S)-4-azido-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]pyrrolidine-1,2-dicarboxylate?

The IUPAC name of 2-O-benzyl 1-O-tert-butyl (4S)-4-azido-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]pyrrolidine-1,2-dicarboxylate (CID 155755429) is 2-O-benzyl 1-O-tert-butyl (4S)-4-azido-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]pyrrolidine-1,2-dicarboxylate.

What is the SMILES notation for 2-O-benzyl 1-O-tert-butyl (4S)-4-azido-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]pyrrolidine-1,2-dicarboxylate?

The canonical SMILES for 2-O-benzyl 1-O-tert-butyl (4S)-4-azido-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]pyrrolidine-1,2-dicarboxylate is CC(C)(C)OC(=O)N1C[C@@H](N=[N+]=[N-])CC1(CCCCB1OC(C)(C)C(C)(C)O1)C(=O)OCc1ccccc1.

What is the InChIKey of 2-O-benzyl 1-O-tert-butyl (4S)-4-azido-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]pyrrolidine-1,2-dicarboxylate?

The InChIKey is QEVCPPIQPTYOFC-LWAJAQLZSA-N. The full InChI is InChI=1S/C27H41BN4O6/c1-24(2,3)36-23(34)32-18-21(30-31-29)17-27(32,22(33)35-19-20-13-9-8-10-14-20)15-11-12-16-28-37-25(4,5)26(6,7)38-28/h8-10,13-14,21H,11-12,15-19H2,1-7H3/t21-,27?/m0/s1.

What are the key properties of 2-O-benzyl 1-O-tert-butyl (4S)-4-azido-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]pyrrolidine-1,2-dicarboxylate?

2-O-benzyl 1-O-tert-butyl (4S)-4-azido-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]pyrrolidine-1,2-dicarboxylate has a molecular weight of 528.46 g/mol, XLogP of 6.05, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-O-benzyl 1-O-tert-butyl (4S)-4-azido-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]pyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 155755429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).