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

C21H34BNO4 — CID 138985577

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

tert-butyl N-ethyl-N-[[2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]carbamate (PubChem CID 138985577) has the molecular formula C21H34BNO4 and a molecular weight of 375.32 g/mol. Its IUPAC name is tert-butyl N-ethyl-N-[[2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-ethyl-N-[[2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]carbamate
• PubChem CID: 138985577
• Molecular Formula: C21H34BNO4
• Molecular Weight: 375.32 g/mol
• Exact Mass: 375.26
• IUPAC Name: tert-butyl N-ethyl-N-[[2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]carbamate
• SMILES: CCN(Cc1cc(B2OC(C)(C)C(C)(C)O2)ccc1C)C(=O)OC(C)(C)C
• InChI: InChI=1S/C21H34BNO4/c1-10-23(18(24)25-19(3,4)5)14-16-13-17(12-11-15(16)2)22-26-20(6,7)21(8,9)27-22/h11-13H,10,14H2,1-9H3
• InChIKey: RJHHQLXQXLXLEA-UHFFFAOYSA-N
• XLogP: 4.05
• TPSA: 48.00 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	375.32
LogP ≤ 5	4.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of tert-butyl N-ethyl-N-[[2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]carbamate (CID 138985577) is tert-butyl N-ethyl-N-[[2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]carbamate.

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

The canonical SMILES for tert-butyl N-ethyl-N-[[2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]carbamate is CCN(Cc1cc(B2OC(C)(C)C(C)(C)O2)ccc1C)C(=O)OC(C)(C)C.

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

The InChIKey is RJHHQLXQXLXLEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34BNO4/c1-10-23(18(24)25-19(3,4)5)14-16-13-17(12-11-15(16)2)22-26-20(6,7)21(8,9)27-22/h11-13H,10,14H2,1-9H3.

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

tert-butyl N-ethyl-N-[[2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]carbamate has a molecular weight of 375.32 g/mol, XLogP of 4.05, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-ethyl-N-[[2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]carbamate is sourced from PubChem (CID 138985577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).