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

C23H33BF3NO5 — CID 162623449

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

tert-butyl N-(cyclopropylmethyl)-N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethoxy)phenyl]methyl]carbamate (PubChem CID 162623449) has the molecular formula C23H33BF3NO5 and a molecular weight of 471.33 g/mol. Its IUPAC name is tert-butyl N-(cyclopropylmethyl)-N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethoxy)phenyl]methyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-(cyclopropylmethyl)-N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethoxy)phenyl]methyl]carbamate
• PubChem CID: 162623449
• Molecular Formula: C23H33BF3NO5
• Molecular Weight: 471.33 g/mol
• Exact Mass: 471.24
• IUPAC Name: tert-butyl N-(cyclopropylmethyl)-N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethoxy)phenyl]methyl]carbamate
• SMILES: CC(C)(C)OC(=O)N(Cc1ccc(B2OC(C)(C)C(C)(C)O2)cc1OC(F)(F)F)CC1CC1
• InChI: InChI=1S/C23H33BF3NO5/c1-20(2,3)31-19(29)28(13-15-8-9-15)14-16-10-11-17(12-18(16)30-23(25,26)27)24-32-21(4,5)22(6,7)33-24/h10-12,15H,8-9,13-14H2,1-7H3
• InChIKey: XIIMZNYJUNMPRH-UHFFFAOYSA-N
• XLogP: 5.03
• TPSA: 57.23 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	471.33
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	0
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-(cyclopropylmethyl)-N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethoxy)phenyl]methyl]carbamate?

The IUPAC name of tert-butyl N-(cyclopropylmethyl)-N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethoxy)phenyl]methyl]carbamate (CID 162623449) is tert-butyl N-(cyclopropylmethyl)-N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethoxy)phenyl]methyl]carbamate.

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

The canonical SMILES for tert-butyl N-(cyclopropylmethyl)-N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethoxy)phenyl]methyl]carbamate is CC(C)(C)OC(=O)N(Cc1ccc(B2OC(C)(C)C(C)(C)O2)cc1OC(F)(F)F)CC1CC1.

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

The InChIKey is XIIMZNYJUNMPRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33BF3NO5/c1-20(2,3)31-19(29)28(13-15-8-9-15)14-16-10-11-17(12-18(16)30-23(25,26)27)24-32-21(4,5)22(6,7)33-24/h10-12,15H,8-9,13-14H2,1-7H3.

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

tert-butyl N-(cyclopropylmethyl)-N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethoxy)phenyl]methyl]carbamate has a molecular weight of 471.33 g/mol, XLogP of 5.03, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-(cyclopropylmethyl)-N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethoxy)phenyl]methyl]carbamate is sourced from PubChem (CID 162623449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).