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

C23H37BN4O6 — CID 71633505

About tert-butyl N-[1-oxo-1-[4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]oxypiperidin-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]oxypiperidin-1-yl]propan-2-yl]carbamate (PubChem CID 71633505) has the molecular formula C23H37BN4O6 and a molecular weight of 476.38 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]oxypiperidin-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]oxypiperidin-1-yl]propan-2-yl]carbamate
• PubChem CID: 71633505
• Molecular Formula: C23H37BN4O6
• Molecular Weight: 476.38 g/mol
• Exact Mass: 476.28
• IUPAC Name: tert-butyl N-[1-oxo-1-[4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]oxypiperidin-1-yl]propan-2-yl]carbamate
• SMILES: CC(NC(=O)OC(C)(C)C)C(=O)N1CCC(Oc2ncc(B3OC(C)(C)C(C)(C)O3)cn2)CC1
• InChI: InChI=1S/C23H37BN4O6/c1-15(27-20(30)32-21(2,3)4)18(29)28-11-9-17(10-12-28)31-19-25-13-16(14-26-19)24-33-22(5,6)23(7,8)34-24/h13-15,17H,9-12H2,1-8H3,(H,27,30)
• InChIKey: RPPXWUURWFEKMY-UHFFFAOYSA-N
• XLogP: 2.06
• TPSA: 112.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	476.38
LogP ≤ 5	2.06
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]oxypiperidin-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]oxypiperidin-1-yl]propan-2-yl]carbamate (CID 71633505) is tert-butyl N-[1-oxo-1-[4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]oxypiperidin-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]oxypiperidin-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]oxypiperidin-1-yl]propan-2-yl]carbamate is CC(NC(=O)OC(C)(C)C)C(=O)N1CCC(Oc2ncc(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]oxypiperidin-1-yl]propan-2-yl]carbamate?

The InChIKey is RPPXWUURWFEKMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H37BN4O6/c1-15(27-20(30)32-21(2,3)4)18(29)28-11-9-17(10-12-28)31-19-25-13-16(14-26-19)24-33-22(5,6)23(7,8)34-24/h13-15,17H,9-12H2,1-8H3,(H,27,30).

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]oxypiperidin-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]oxypiperidin-1-yl]propan-2-yl]carbamate has a molecular weight of 476.38 g/mol, XLogP of 2.06, 5 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]oxypiperidin-1-yl]propan-2-yl]carbamate is sourced from PubChem (CID 71633505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).