tert-butyl N-[[5-[5-(3-bromophenyl)-1,3-oxazol-2-yl]-1H-imidazol-2-yl]methyl]-N-(2-phosphanylethyl)carbamate

C20H24BrN4O3P — CID 126599491

About tert-butyl N-[[5-[5-(3-bromophenyl)-1,3-oxazol-2-yl]-1H-imidazol-2-yl]methyl]-N-(2-phosphanylethyl)carbamate

tert-butyl N-[[5-[5-(3-bromophenyl)-1,3-oxazol-2-yl]-1H-imidazol-2-yl]methyl]-N-(2-phosphanylethyl)carbamate (PubChem CID 126599491) has the molecular formula C20H24BrN4O3P and a molecular weight of 479.32 g/mol. Its IUPAC name is tert-butyl N-[[5-[5-(3-bromophenyl)-1,3-oxazol-2-yl]-1H-imidazol-2-yl]methyl]-N-(2-phosphanylethyl)carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[[5-[5-(3-bromophenyl)-1,3-oxazol-2-yl]-1H-imidazol-2-yl]methyl]-N-(2-phosphanylethyl)carbamate
• PubChem CID: 126599491
• Molecular Formula: C20H24BrN4O3P
• Molecular Weight: 479.32 g/mol
• Exact Mass: 478.08
• IUPAC Name: tert-butyl N-[[5-[5-(3-bromophenyl)-1,3-oxazol-2-yl]-1H-imidazol-2-yl]methyl]-N-(2-phosphanylethyl)carbamate
• SMILES: CC(C)(C)OC(=O)N(CCP)Cc1ncc(-c2ncc(-c3cccc(Br)c3)o2)[nH]1
• InChI: InChI=1S/C20H24BrN4O3P/c1-20(2,3)28-19(26)25(7-8-29)12-17-22-10-15(24-17)18-23-11-16(27-18)13-5-4-6-14(21)9-13/h4-6,9-11H,7-8,12,29H2,1-3H3,(H,22,24)
• InChIKey: FBBNYNAWZFNTQQ-UHFFFAOYSA-N
• XLogP: 5.11
• TPSA: 84.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	479.32
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[5-[5-(3-bromophenyl)-1,3-oxazol-2-yl]-1H-imidazol-2-yl]methyl]-N-(2-phosphanylethyl)carbamate?

The IUPAC name of tert-butyl N-[[5-[5-(3-bromophenyl)-1,3-oxazol-2-yl]-1H-imidazol-2-yl]methyl]-N-(2-phosphanylethyl)carbamate (CID 126599491) is tert-butyl N-[[5-[5-(3-bromophenyl)-1,3-oxazol-2-yl]-1H-imidazol-2-yl]methyl]-N-(2-phosphanylethyl)carbamate.

What is the SMILES notation for tert-butyl N-[[5-[5-(3-bromophenyl)-1,3-oxazol-2-yl]-1H-imidazol-2-yl]methyl]-N-(2-phosphanylethyl)carbamate?

The canonical SMILES for tert-butyl N-[[5-[5-(3-bromophenyl)-1,3-oxazol-2-yl]-1H-imidazol-2-yl]methyl]-N-(2-phosphanylethyl)carbamate is CC(C)(C)OC(=O)N(CCP)Cc1ncc(-c2ncc(-c3cccc(Br)c3)o2)[nH]1.

What is the InChIKey of tert-butyl N-[[5-[5-(3-bromophenyl)-1,3-oxazol-2-yl]-1H-imidazol-2-yl]methyl]-N-(2-phosphanylethyl)carbamate?

The InChIKey is FBBNYNAWZFNTQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24BrN4O3P/c1-20(2,3)28-19(26)25(7-8-29)12-17-22-10-15(24-17)18-23-11-16(27-18)13-5-4-6-14(21)9-13/h4-6,9-11H,7-8,12,29H2,1-3H3,(H,22,24).

What are the key properties of tert-butyl N-[[5-[5-(3-bromophenyl)-1,3-oxazol-2-yl]-1H-imidazol-2-yl]methyl]-N-(2-phosphanylethyl)carbamate?

tert-butyl N-[[5-[5-(3-bromophenyl)-1,3-oxazol-2-yl]-1H-imidazol-2-yl]methyl]-N-(2-phosphanylethyl)carbamate has a molecular weight of 479.32 g/mol, XLogP of 5.11, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[[5-[5-(3-bromophenyl)-1,3-oxazol-2-yl]-1H-imidazol-2-yl]methyl]-N-(2-phosphanylethyl)carbamate is sourced from PubChem (CID 126599491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).