tert-butyl N-[1-oxo-1-[4-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]oxymethyl]piperidin-1-yl]propan-2-yl]carbamate

C24H39BN4O6 — CID 71633521

About tert-butyl N-[1-oxo-1-[4-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]oxymethyl]piperidin-1-yl]propan-2-yl]carbamate

tert-butyl N-[1-oxo-1-[4-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]oxymethyl]piperidin-1-yl]propan-2-yl]carbamate (PubChem CID 71633521) has the molecular formula C24H39BN4O6 and a molecular weight of 490.41 g/mol. Its IUPAC name is tert-butyl N-[1-oxo-1-[4-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]oxymethyl]piperidin-1-yl]propan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-oxo-1-[4-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]oxymethyl]piperidin-1-yl]propan-2-yl]carbamate
• PubChem CID: 71633521
• Molecular Formula: C24H39BN4O6
• Molecular Weight: 490.41 g/mol
• Exact Mass: 490.30
• IUPAC Name: tert-butyl N-[1-oxo-1-[4-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]oxymethyl]piperidin-1-yl]propan-2-yl]carbamate
• SMILES: CC(NC(=O)OC(C)(C)C)C(=O)N1CCC(COc2ncc(B3OC(C)(C)C(C)(C)O3)cn2)CC1
• InChI: InChI=1S/C24H39BN4O6/c1-16(28-21(31)33-22(2,3)4)19(30)29-11-9-17(10-12-29)15-32-20-26-13-18(14-27-20)25-34-23(5,6)24(7,8)35-25/h13-14,16-17H,9-12,15H2,1-8H3,(H,28,31)
• InChIKey: AWHFFUROXUFTMG-UHFFFAOYSA-N
• XLogP: 2.31
• TPSA: 112.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	490.41
LogP ≤ 5	2.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-oxo-1-[4-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]oxymethyl]piperidin-1-yl]propan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[1-oxo-1-[4-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]oxymethyl]piperidin-1-yl]propan-2-yl]carbamate (CID 71633521) is tert-butyl N-[1-oxo-1-[4-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]oxymethyl]piperidin-1-yl]propan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-oxo-1-[4-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]oxymethyl]piperidin-1-yl]propan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-oxo-1-[4-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]oxymethyl]piperidin-1-yl]propan-2-yl]carbamate is CC(NC(=O)OC(C)(C)C)C(=O)N1CCC(COc2ncc(B3OC(C)(C)C(C)(C)O3)cn2)CC1.

What is the InChIKey of tert-butyl N-[1-oxo-1-[4-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]oxymethyl]piperidin-1-yl]propan-2-yl]carbamate?

The InChIKey is AWHFFUROXUFTMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H39BN4O6/c1-16(28-21(31)33-22(2,3)4)19(30)29-11-9-17(10-12-29)15-32-20-26-13-18(14-27-20)25-34-23(5,6)24(7,8)35-25/h13-14,16-17H,9-12,15H2,1-8H3,(H,28,31).

What are the key properties of tert-butyl N-[1-oxo-1-[4-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]oxymethyl]piperidin-1-yl]propan-2-yl]carbamate?

tert-butyl N-[1-oxo-1-[4-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]oxymethyl]piperidin-1-yl]propan-2-yl]carbamate has a molecular weight of 490.41 g/mol, XLogP of 2.31, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-oxo-1-[4-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]oxymethyl]piperidin-1-yl]propan-2-yl]carbamate is sourced from PubChem (CID 71633521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).