tert-butyl N-propyl-N-[1-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzoxazol-7-yl]-1H-imidazol-2-yl]ethyl]carbamate

C26H37BN4O5 — CID 123872070

About tert-butyl N-propyl-N-[1-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzoxazol-7-yl]-1H-imidazol-2-yl]ethyl]carbamate

tert-butyl N-propyl-N-[1-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzoxazol-7-yl]-1H-imidazol-2-yl]ethyl]carbamate (PubChem CID 123872070) has the molecular formula C26H37BN4O5 and a molecular weight of 496.42 g/mol. Its IUPAC name is tert-butyl N-propyl-N-[1-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzoxazol-7-yl]-1H-imidazol-2-yl]ethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-propyl-N-[1-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzoxazol-7-yl]-1H-imidazol-2-yl]ethyl]carbamate
• PubChem CID: 123872070
• Molecular Formula: C26H37BN4O5
• Molecular Weight: 496.42 g/mol
• Exact Mass: 496.29
• IUPAC Name: tert-butyl N-propyl-N-[1-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzoxazol-7-yl]-1H-imidazol-2-yl]ethyl]carbamate
• SMILES: CCCN(C(=O)OC(C)(C)C)C(C)c1ncc(-c2ccc(B3OC(C)(C)C(C)(C)O3)c3ncoc23)[nH]1
• InChI: InChI=1S/C26H37BN4O5/c1-10-13-31(23(32)34-24(3,4)5)16(2)22-28-14-19(30-22)17-11-12-18(20-21(17)33-15-29-20)27-35-25(6,7)26(8,9)36-27/h11-12,14-16H,10,13H2,1-9H3,(H,28,30)
• InChIKey: FXENHNDRYIBTFS-UHFFFAOYSA-N
• XLogP: 5.23
• TPSA: 102.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.42
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-propyl-N-[1-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzoxazol-7-yl]-1H-imidazol-2-yl]ethyl]carbamate?

The IUPAC name of tert-butyl N-propyl-N-[1-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzoxazol-7-yl]-1H-imidazol-2-yl]ethyl]carbamate (CID 123872070) is tert-butyl N-propyl-N-[1-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzoxazol-7-yl]-1H-imidazol-2-yl]ethyl]carbamate.

What is the SMILES notation for tert-butyl N-propyl-N-[1-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzoxazol-7-yl]-1H-imidazol-2-yl]ethyl]carbamate?

The canonical SMILES for tert-butyl N-propyl-N-[1-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzoxazol-7-yl]-1H-imidazol-2-yl]ethyl]carbamate is CCCN(C(=O)OC(C)(C)C)C(C)c1ncc(-c2ccc(B3OC(C)(C)C(C)(C)O3)c3ncoc23)[nH]1.

What is the InChIKey of tert-butyl N-propyl-N-[1-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzoxazol-7-yl]-1H-imidazol-2-yl]ethyl]carbamate?

The InChIKey is FXENHNDRYIBTFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37BN4O5/c1-10-13-31(23(32)34-24(3,4)5)16(2)22-28-14-19(30-22)17-11-12-18(20-21(17)33-15-29-20)27-35-25(6,7)26(8,9)36-27/h11-12,14-16H,10,13H2,1-9H3,(H,28,30).

What are the key properties of tert-butyl N-propyl-N-[1-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzoxazol-7-yl]-1H-imidazol-2-yl]ethyl]carbamate?

tert-butyl N-propyl-N-[1-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzoxazol-7-yl]-1H-imidazol-2-yl]ethyl]carbamate has a molecular weight of 496.42 g/mol, XLogP of 5.23, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-propyl-N-[1-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzoxazol-7-yl]-1H-imidazol-2-yl]ethyl]carbamate is sourced from PubChem (CID 123872070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).