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

C26H43BN4O6 — CID 71633562

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

tert-butyl N-[1-oxo-1-[2-[3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]oxypropyl]piperidin-1-yl]propan-2-yl]carbamate (PubChem CID 71633562) has the molecular formula C26H43BN4O6 and a molecular weight of 518.46 g/mol. Its IUPAC name is tert-butyl N-[1-oxo-1-[2-[3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]oxypropyl]piperidin-1-yl]propan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-oxo-1-[2-[3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]oxypropyl]piperidin-1-yl]propan-2-yl]carbamate
• PubChem CID: 71633562
• Molecular Formula: C26H43BN4O6
• Molecular Weight: 518.46 g/mol
• Exact Mass: 518.33
• IUPAC Name: tert-butyl N-[1-oxo-1-[2-[3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]oxypropyl]piperidin-1-yl]propan-2-yl]carbamate
• SMILES: CC(NC(=O)OC(C)(C)C)C(=O)N1CCCCC1CCCOc1ncc(B2OC(C)(C)C(C)(C)O2)cn1
• InChI: InChI=1S/C26H43BN4O6/c1-18(30-23(33)35-24(2,3)4)21(32)31-14-10-9-12-20(31)13-11-15-34-22-28-16-19(17-29-22)27-36-25(5,6)26(7,8)37-27/h16-18,20H,9-15H2,1-8H3,(H,30,33)
• InChIKey: DMEQQOWQPNJULD-UHFFFAOYSA-N
• XLogP: 3.23
• TPSA: 112.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.46
LogP ≤ 5	3.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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

The IUPAC name of tert-butyl N-[1-oxo-1-[2-[3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]oxypropyl]piperidin-1-yl]propan-2-yl]carbamate (CID 71633562) is tert-butyl N-[1-oxo-1-[2-[3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]oxypropyl]piperidin-1-yl]propan-2-yl]carbamate.

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

The canonical SMILES for tert-butyl N-[1-oxo-1-[2-[3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]oxypropyl]piperidin-1-yl]propan-2-yl]carbamate is CC(NC(=O)OC(C)(C)C)C(=O)N1CCCCC1CCCOc1ncc(B2OC(C)(C)C(C)(C)O2)cn1.

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

The InChIKey is DMEQQOWQPNJULD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H43BN4O6/c1-18(30-23(33)35-24(2,3)4)21(32)31-14-10-9-12-20(31)13-11-15-34-22-28-16-19(17-29-22)27-36-25(5,6)26(7,8)37-27/h16-18,20H,9-15H2,1-8H3,(H,30,33).

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

tert-butyl N-[1-oxo-1-[2-[3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]oxypropyl]piperidin-1-yl]propan-2-yl]carbamate has a molecular weight of 518.46 g/mol, XLogP of 3.23, 8 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-[2-[3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]oxypropyl]piperidin-1-yl]propan-2-yl]carbamate is sourced from PubChem (CID 71633562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).