tert-butyl N-[[6-[2-cyano-2-[[4-(trifluoromethoxy)benzoyl]amino]propoxy]-1-hydroxy-3H-2,1-benzoxaborol-7-yl]methyl]carbamate

C25H27BF3N3O7 — CID 123363005

About tert-butyl N-[[6-[2-cyano-2-[[4-(trifluoromethoxy)benzoyl]amino]propoxy]-1-hydroxy-3H-2,1-benzoxaborol-7-yl]methyl]carbamate

tert-butyl N-[[6-[2-cyano-2-[[4-(trifluoromethoxy)benzoyl]amino]propoxy]-1-hydroxy-3H-2,1-benzoxaborol-7-yl]methyl]carbamate (PubChem CID 123363005) has the molecular formula C25H27BF3N3O7 and a molecular weight of 549.31 g/mol. Its IUPAC name is tert-butyl N-[[6-[2-cyano-2-[[4-(trifluoromethoxy)benzoyl]amino]propoxy]-1-hydroxy-3H-2,1-benzoxaborol-7-yl]methyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[[6-[2-cyano-2-[[4-(trifluoromethoxy)benzoyl]amino]propoxy]-1-hydroxy-3H-2,1-benzoxaborol-7-yl]methyl]carbamate
• PubChem CID: 123363005
• Molecular Formula: C25H27BF3N3O7
• Molecular Weight: 549.31 g/mol
• Exact Mass: 549.19
• IUPAC Name: tert-butyl N-[[6-[2-cyano-2-[[4-(trifluoromethoxy)benzoyl]amino]propoxy]-1-hydroxy-3H-2,1-benzoxaborol-7-yl]methyl]carbamate
• SMILES: CC(C#N)(COc1ccc2c(c1CNC(=O)OC(C)(C)C)B(O)OC2)NC(=O)c1ccc(OC(F)(F)F)cc1
• InChI: InChI=1S/C25H27BF3N3O7/c1-23(2,3)39-22(34)31-11-18-19(10-7-16-12-37-26(35)20(16)18)36-14-24(4,13-30)32-21(33)15-5-8-17(9-6-15)38-25(27,28)29/h5-10,35H,11-12,14H2,1-4H3,(H,31,34)(H,32,33)
• InChIKey: IMZAYNQCIPCGLU-UHFFFAOYSA-N
• XLogP: 2.92
• TPSA: 139.14 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.31
LogP ≤ 5	2.92
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[6-[2-cyano-2-[[4-(trifluoromethoxy)benzoyl]amino]propoxy]-1-hydroxy-3H-2,1-benzoxaborol-7-yl]methyl]carbamate?

The IUPAC name of tert-butyl N-[[6-[2-cyano-2-[[4-(trifluoromethoxy)benzoyl]amino]propoxy]-1-hydroxy-3H-2,1-benzoxaborol-7-yl]methyl]carbamate (CID 123363005) is tert-butyl N-[[6-[2-cyano-2-[[4-(trifluoromethoxy)benzoyl]amino]propoxy]-1-hydroxy-3H-2,1-benzoxaborol-7-yl]methyl]carbamate.

What is the SMILES notation for tert-butyl N-[[6-[2-cyano-2-[[4-(trifluoromethoxy)benzoyl]amino]propoxy]-1-hydroxy-3H-2,1-benzoxaborol-7-yl]methyl]carbamate?

The canonical SMILES for tert-butyl N-[[6-[2-cyano-2-[[4-(trifluoromethoxy)benzoyl]amino]propoxy]-1-hydroxy-3H-2,1-benzoxaborol-7-yl]methyl]carbamate is CC(C#N)(COc1ccc2c(c1CNC(=O)OC(C)(C)C)B(O)OC2)NC(=O)c1ccc(OC(F)(F)F)cc1.

What is the InChIKey of tert-butyl N-[[6-[2-cyano-2-[[4-(trifluoromethoxy)benzoyl]amino]propoxy]-1-hydroxy-3H-2,1-benzoxaborol-7-yl]methyl]carbamate?

The InChIKey is IMZAYNQCIPCGLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27BF3N3O7/c1-23(2,3)39-22(34)31-11-18-19(10-7-16-12-37-26(35)20(16)18)36-14-24(4,13-30)32-21(33)15-5-8-17(9-6-15)38-25(27,28)29/h5-10,35H,11-12,14H2,1-4H3,(H,31,34)(H,32,33).

What are the key properties of tert-butyl N-[[6-[2-cyano-2-[[4-(trifluoromethoxy)benzoyl]amino]propoxy]-1-hydroxy-3H-2,1-benzoxaborol-7-yl]methyl]carbamate?

tert-butyl N-[[6-[2-cyano-2-[[4-(trifluoromethoxy)benzoyl]amino]propoxy]-1-hydroxy-3H-2,1-benzoxaborol-7-yl]methyl]carbamate has a molecular weight of 549.31 g/mol, XLogP of 2.92, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[[6-[2-cyano-2-[[4-(trifluoromethoxy)benzoyl]amino]propoxy]-1-hydroxy-3H-2,1-benzoxaborol-7-yl]methyl]carbamate is sourced from PubChem (CID 123363005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).