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

C28H47BN4O6 — CID 71632694

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

tert-butyl N-[3-methyl-1-oxo-1-[2-[3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]oxypropyl]piperidin-1-yl]butan-2-yl]carbamate (PubChem CID 71632694) has the molecular formula C28H47BN4O6 and a molecular weight of 546.52 g/mol. Its IUPAC name is tert-butyl N-[3-methyl-1-oxo-1-[2-[3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]oxypropyl]piperidin-1-yl]butan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[3-methyl-1-oxo-1-[2-[3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]oxypropyl]piperidin-1-yl]butan-2-yl]carbamate
• PubChem CID: 71632694
• Molecular Formula: C28H47BN4O6
• Molecular Weight: 546.52 g/mol
• Exact Mass: 546.36
• IUPAC Name: tert-butyl N-[3-methyl-1-oxo-1-[2-[3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]oxypropyl]piperidin-1-yl]butan-2-yl]carbamate
• SMILES: CC(C)C(NC(=O)OC(C)(C)C)C(=O)N1CCCCC1CCCOc1ncc(B2OC(C)(C)C(C)(C)O2)cn1
• InChI: InChI=1S/C28H47BN4O6/c1-19(2)22(32-25(35)37-26(3,4)5)23(34)33-15-11-10-13-21(33)14-12-16-36-24-30-17-20(18-31-24)29-38-27(6,7)28(8,9)39-29/h17-19,21-22H,10-16H2,1-9H3,(H,32,35)
• InChIKey: NCPUXXJNVYALLO-UHFFFAOYSA-N
• XLogP: 3.87
• TPSA: 112.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.52
LogP ≤ 5	3.87
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-[3-methyl-1-oxo-1-[2-[3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]oxypropyl]piperidin-1-yl]butan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[3-methyl-1-oxo-1-[2-[3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]oxypropyl]piperidin-1-yl]butan-2-yl]carbamate (CID 71632694) is tert-butyl N-[3-methyl-1-oxo-1-[2-[3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]oxypropyl]piperidin-1-yl]butan-2-yl]carbamate.

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

The canonical SMILES for tert-butyl N-[3-methyl-1-oxo-1-[2-[3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]oxypropyl]piperidin-1-yl]butan-2-yl]carbamate is CC(C)C(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-[3-methyl-1-oxo-1-[2-[3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]oxypropyl]piperidin-1-yl]butan-2-yl]carbamate?

The InChIKey is NCPUXXJNVYALLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H47BN4O6/c1-19(2)22(32-25(35)37-26(3,4)5)23(34)33-15-11-10-13-21(33)14-12-16-36-24-30-17-20(18-31-24)29-38-27(6,7)28(8,9)39-29/h17-19,21-22H,10-16H2,1-9H3,(H,32,35).

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

tert-butyl N-[3-methyl-1-oxo-1-[2-[3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]oxypropyl]piperidin-1-yl]butan-2-yl]carbamate has a molecular weight of 546.52 g/mol, XLogP of 3.87, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[3-methyl-1-oxo-1-[2-[3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]oxypropyl]piperidin-1-yl]butan-2-yl]carbamate is sourced from PubChem (CID 71632694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).