tert-butyl N-[3-[3-formyl-5-(trifluoromethyl)phenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate

C22H29BF3NO5 — CID 170810342

About tert-butyl N-[3-[3-formyl-5-(trifluoromethyl)phenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate

tert-butyl N-[3-[3-formyl-5-(trifluoromethyl)phenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate (PubChem CID 170810342) has the molecular formula C22H29BF3NO5 and a molecular weight of 455.28 g/mol. Its IUPAC name is tert-butyl N-[3-[3-formyl-5-(trifluoromethyl)phenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[3-[3-formyl-5-(trifluoromethyl)phenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
• PubChem CID: 170810342
• Molecular Formula: C22H29BF3NO5
• Molecular Weight: 455.28 g/mol
• Exact Mass: 455.21
• IUPAC Name: tert-butyl N-[3-[3-formyl-5-(trifluoromethyl)phenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
• SMILES: CC(C)(C)OC(=O)NCC(=Cc1cc(C=O)cc(C(F)(F)F)c1)B1OC(C)(C)C(C)(C)O1
• InChI: InChI=1S/C22H29BF3NO5/c1-19(2,3)30-18(29)27-12-17(23-31-20(4,5)21(6,7)32-23)11-14-8-15(13-28)10-16(9-14)22(24,25)26/h8-11,13H,12H2,1-7H3,(H,27,29)
• InChIKey: FCQJUEXEURYUCO-UHFFFAOYSA-N
• XLogP: 5.06
• TPSA: 73.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	455.28
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of tert-butyl N-[3-[3-formyl-5-(trifluoromethyl)phenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate (CID 170810342) is tert-butyl N-[3-[3-formyl-5-(trifluoromethyl)phenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate.

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

The canonical SMILES for tert-butyl N-[3-[3-formyl-5-(trifluoromethyl)phenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate is CC(C)(C)OC(=O)NCC(=Cc1cc(C=O)cc(C(F)(F)F)c1)B1OC(C)(C)C(C)(C)O1.

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

The InChIKey is FCQJUEXEURYUCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29BF3NO5/c1-19(2,3)30-18(29)27-12-17(23-31-20(4,5)21(6,7)32-23)11-14-8-15(13-28)10-16(9-14)22(24,25)26/h8-11,13H,12H2,1-7H3,(H,27,29).

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

tert-butyl N-[3-[3-formyl-5-(trifluoromethyl)phenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate has a molecular weight of 455.28 g/mol, XLogP of 5.06, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[3-[3-formyl-5-(trifluoromethyl)phenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate is sourced from PubChem (CID 170810342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).