tert-butyl N-methyl-N-[2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]amino]ethyl]carbamate

C21H33BN2O5 — CID 90175986

About tert-butyl N-methyl-N-[2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]amino]ethyl]carbamate

tert-butyl N-methyl-N-[2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]amino]ethyl]carbamate (PubChem CID 90175986) has the molecular formula C21H33BN2O5 and a molecular weight of 404.32 g/mol. Its IUPAC name is tert-butyl N-methyl-N-[2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]amino]ethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-methyl-N-[2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]amino]ethyl]carbamate
• PubChem CID: 90175986
• Molecular Formula: C21H33BN2O5
• Molecular Weight: 404.32 g/mol
• Exact Mass: 404.25
• IUPAC Name: tert-butyl N-methyl-N-[2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]amino]ethyl]carbamate
• SMILES: CN(CCNC(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C21H33BN2O5/c1-19(2,3)27-18(26)24(8)14-13-23-17(25)15-9-11-16(12-10-15)22-28-20(4,5)21(6,7)29-22/h9-12H,13-14H2,1-8H3,(H,23,25)
• InChIKey: LCXSDNLQJWGDBH-UHFFFAOYSA-N
• XLogP: 2.58
• TPSA: 77.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	404.32
LogP ≤ 5	2.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-methyl-N-[2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]amino]ethyl]carbamate?

The IUPAC name of tert-butyl N-methyl-N-[2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]amino]ethyl]carbamate (CID 90175986) is tert-butyl N-methyl-N-[2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]amino]ethyl]carbamate.

What is the SMILES notation for tert-butyl N-methyl-N-[2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]amino]ethyl]carbamate?

The canonical SMILES for tert-butyl N-methyl-N-[2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]amino]ethyl]carbamate is CN(CCNC(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1)C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl N-methyl-N-[2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]amino]ethyl]carbamate?

The InChIKey is LCXSDNLQJWGDBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33BN2O5/c1-19(2,3)27-18(26)24(8)14-13-23-17(25)15-9-11-16(12-10-15)22-28-20(4,5)21(6,7)29-22/h9-12H,13-14H2,1-8H3,(H,23,25).

What are the key properties of tert-butyl N-methyl-N-[2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]amino]ethyl]carbamate?

tert-butyl N-methyl-N-[2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]amino]ethyl]carbamate has a molecular weight of 404.32 g/mol, XLogP of 2.58, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-methyl-N-[2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]amino]ethyl]carbamate is sourced from PubChem (CID 90175986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).