tert-butyl (3R)-3-[2-acetamido-1-(tert-butylamino)-1-oxo-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexan-2-yl]pyrrolidine-1-carboxylate

C27H50BN3O6 — CID 66832736

About tert-butyl (3R)-3-[2-acetamido-1-(tert-butylamino)-1-oxo-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexan-2-yl]pyrrolidine-1-carboxylate

tert-butyl (3R)-3-[2-acetamido-1-(tert-butylamino)-1-oxo-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexan-2-yl]pyrrolidine-1-carboxylate (PubChem CID 66832736) has the molecular formula C27H50BN3O6 and a molecular weight of 523.52 g/mol. Its IUPAC name is tert-butyl (3R)-3-[2-acetamido-1-(tert-butylamino)-1-oxo-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexan-2-yl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3R)-3-[2-acetamido-1-(tert-butylamino)-1-oxo-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexan-2-yl]pyrrolidine-1-carboxylate
• PubChem CID: 66832736
• Molecular Formula: C27H50BN3O6
• Molecular Weight: 523.52 g/mol
• Exact Mass: 523.38
• IUPAC Name: tert-butyl (3R)-3-[2-acetamido-1-(tert-butylamino)-1-oxo-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexan-2-yl]pyrrolidine-1-carboxylate
• SMILES: CC(=O)NC(CCCCB1OC(C)(C)C(C)(C)O1)(C(=O)NC(C)(C)C)[C@@H]1CCN(C(=O)OC(C)(C)C)C1
• InChI: InChI=1S/C27H50BN3O6/c1-19(32)29-27(21(33)30-23(2,3)4,20-14-17-31(18-20)22(34)35-24(5,6)7)15-12-13-16-28-36-25(8,9)26(10,11)37-28/h20H,12-18H2,1-11H3,(H,29,32)(H,30,33)/t20-,27?/m1/s1
• InChIKey: SOAVRDJUSHGKEI-ACVCQEAVSA-N
• XLogP: 4.30
• TPSA: 106.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.52
LogP ≤ 5	4.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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 (3R)-3-[2-acetamido-1-(tert-butylamino)-1-oxo-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexan-2-yl]pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl (3R)-3-[2-acetamido-1-(tert-butylamino)-1-oxo-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexan-2-yl]pyrrolidine-1-carboxylate (CID 66832736) is tert-butyl (3R)-3-[2-acetamido-1-(tert-butylamino)-1-oxo-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexan-2-yl]pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl (3R)-3-[2-acetamido-1-(tert-butylamino)-1-oxo-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexan-2-yl]pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl (3R)-3-[2-acetamido-1-(tert-butylamino)-1-oxo-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexan-2-yl]pyrrolidine-1-carboxylate is CC(=O)NC(CCCCB1OC(C)(C)C(C)(C)O1)(C(=O)NC(C)(C)C)[C@@H]1CCN(C(=O)OC(C)(C)C)C1.

What is the InChIKey of tert-butyl (3R)-3-[2-acetamido-1-(tert-butylamino)-1-oxo-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexan-2-yl]pyrrolidine-1-carboxylate?

The InChIKey is SOAVRDJUSHGKEI-ACVCQEAVSA-N. The full InChI is InChI=1S/C27H50BN3O6/c1-19(32)29-27(21(33)30-23(2,3)4,20-14-17-31(18-20)22(34)35-24(5,6)7)15-12-13-16-28-36-25(8,9)26(10,11)37-28/h20H,12-18H2,1-11H3,(H,29,32)(H,30,33)/t20-,27?/m1/s1.

What are the key properties of tert-butyl (3R)-3-[2-acetamido-1-(tert-butylamino)-1-oxo-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexan-2-yl]pyrrolidine-1-carboxylate?

tert-butyl (3R)-3-[2-acetamido-1-(tert-butylamino)-1-oxo-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexan-2-yl]pyrrolidine-1-carboxylate has a molecular weight of 523.52 g/mol, XLogP of 4.30, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3R)-3-[2-acetamido-1-(tert-butylamino)-1-oxo-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexan-2-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 66832736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).