tert-butyl (3R,5R)-4-acetyl-3-[2-chloro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-pyridinyl]-5-iodopiperazine-1-carboxylate

C22H32BClIN3O5 — CID 176676869

About tert-butyl (3R,5R)-4-acetyl-3-[2-chloro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-pyridinyl]-5-iodopiperazine-1-carboxylate

tert-butyl (3R,5R)-4-acetyl-3-[2-chloro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-pyridinyl]-5-iodopiperazine-1-carboxylate (PubChem CID 176676869) has the molecular formula C22H32BClIN3O5 and a molecular weight of 591.68 g/mol. Its IUPAC name is tert-butyl (3R,5R)-4-acetyl-3-[2-chloro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-pyridinyl]-5-iodopiperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3R,5R)-4-acetyl-3-[2-chloro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-pyridinyl]-5-iodopiperazine-1-carboxylate
• PubChem CID: 176676869
• Molecular Formula: C22H32BClIN3O5
• Molecular Weight: 591.68 g/mol
• Exact Mass: 591.12
• IUPAC Name: tert-butyl (3R,5R)-4-acetyl-3-[2-chloro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-pyridinyl]-5-iodopiperazine-1-carboxylate
• SMILES: CC(=O)N1[C@H](I)CN(C(=O)OC(C)(C)C)C[C@H]1c1cc(Cl)nc(B2OC(C)(C)C(C)(C)O2)c1
• InChI: InChI=1S/C22H32BClIN3O5/c1-13(29)28-15(11-27(12-18(28)25)19(30)31-20(2,3)4)14-9-16(26-17(24)10-14)23-32-21(5,6)22(7,8)33-23/h9-10,15,18H,11-12H2,1-8H3/t15-,18-/m0/s1
• InChIKey: PCANODOTIJKAFL-YJBOKZPZSA-N
• XLogP: 3.94
• TPSA: 81.20 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	591.68
LogP ≤ 5	3.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R,5R)-4-acetyl-3-[2-chloro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-pyridinyl]-5-iodopiperazine-1-carboxylate?

The IUPAC name of tert-butyl (3R,5R)-4-acetyl-3-[2-chloro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-pyridinyl]-5-iodopiperazine-1-carboxylate (CID 176676869) is tert-butyl (3R,5R)-4-acetyl-3-[2-chloro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-pyridinyl]-5-iodopiperazine-1-carboxylate.

What is the SMILES notation for tert-butyl (3R,5R)-4-acetyl-3-[2-chloro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-pyridinyl]-5-iodopiperazine-1-carboxylate?

The canonical SMILES for tert-butyl (3R,5R)-4-acetyl-3-[2-chloro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-pyridinyl]-5-iodopiperazine-1-carboxylate is CC(=O)N1[C@H](I)CN(C(=O)OC(C)(C)C)C[C@H]1c1cc(Cl)nc(B2OC(C)(C)C(C)(C)O2)c1.

What is the InChIKey of tert-butyl (3R,5R)-4-acetyl-3-[2-chloro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-pyridinyl]-5-iodopiperazine-1-carboxylate?

The InChIKey is PCANODOTIJKAFL-YJBOKZPZSA-N. The full InChI is InChI=1S/C22H32BClIN3O5/c1-13(29)28-15(11-27(12-18(28)25)19(30)31-20(2,3)4)14-9-16(26-17(24)10-14)23-32-21(5,6)22(7,8)33-23/h9-10,15,18H,11-12H2,1-8H3/t15-,18-/m0/s1.

What are the key properties of tert-butyl (3R,5R)-4-acetyl-3-[2-chloro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-pyridinyl]-5-iodopiperazine-1-carboxylate?

tert-butyl (3R,5R)-4-acetyl-3-[2-chloro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-pyridinyl]-5-iodopiperazine-1-carboxylate has a molecular weight of 591.68 g/mol, XLogP of 3.94, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3R,5R)-4-acetyl-3-[2-chloro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-pyridinyl]-5-iodopiperazine-1-carboxylate is sourced from PubChem (CID 176676869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).