tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[2-[2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]ethoxy]ethyl]carbamate

C23H40BN3O7 — CID 169021510

About tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[2-[2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]ethoxy]ethyl]carbamate

tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[2-[2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]ethoxy]ethyl]carbamate (PubChem CID 169021510) has the molecular formula C23H40BN3O7 and a molecular weight of 481.40 g/mol. Its IUPAC name is tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[2-[2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]ethoxy]ethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[2-[2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]ethoxy]ethyl]carbamate
• PubChem CID: 169021510
• Molecular Formula: C23H40BN3O7
• Molecular Weight: 481.40 g/mol
• Exact Mass: 481.30
• IUPAC Name: tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[2-[2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]ethoxy]ethyl]carbamate
• SMILES: CC(C)(C)OC(=O)N(CCOCCn1nccc1B1OC(C)(C)C(C)(C)O1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C23H40BN3O7/c1-20(2,3)31-18(28)26(19(29)32-21(4,5)6)13-15-30-16-14-27-17(11-12-25-27)24-33-22(7,8)23(9,10)34-24/h11-12H,13-16H2,1-10H3
• InChIKey: ATDZFZZDDBHPIN-UHFFFAOYSA-N
• XLogP: 3.37
• TPSA: 101.35 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	481.40
LogP ≤ 5	3.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

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-[(2-methylpropan-2-yl)oxycarbonyl]-N-[2-[2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]ethoxy]ethyl]carbamate?

The IUPAC name of tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[2-[2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]ethoxy]ethyl]carbamate (CID 169021510) is tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[2-[2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]ethoxy]ethyl]carbamate.

What is the SMILES notation for tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[2-[2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]ethoxy]ethyl]carbamate?

The canonical SMILES for tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[2-[2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]ethoxy]ethyl]carbamate is CC(C)(C)OC(=O)N(CCOCCn1nccc1B1OC(C)(C)C(C)(C)O1)C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[2-[2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]ethoxy]ethyl]carbamate?

The InChIKey is ATDZFZZDDBHPIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H40BN3O7/c1-20(2,3)31-18(28)26(19(29)32-21(4,5)6)13-15-30-16-14-27-17(11-12-25-27)24-33-22(7,8)23(9,10)34-24/h11-12H,13-16H2,1-10H3.

What are the key properties of tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[2-[2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]ethoxy]ethyl]carbamate?

tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[2-[2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]ethoxy]ethyl]carbamate has a molecular weight of 481.40 g/mol, XLogP of 3.37, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[2-[2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]ethoxy]ethyl]carbamate is sourced from PubChem (CID 169021510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).