[3-(4-tert-butylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl] N-(2-bromophenyl)carbamate

C24H28BrN3O3 — CID 90713478

About [3-(4-tert-butylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl] N-(2-bromophenyl)carbamate

[3-(4-tert-butylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl] N-(2-bromophenyl)carbamate (PubChem CID 90713478) has the molecular formula C24H28BrN3O3 and a molecular weight of 486.41 g/mol. Its IUPAC name is [3-(4-tert-butylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl] N-(2-bromophenyl)carbamate.

Molecular Properties

• Compound Name: [3-(4-tert-butylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl] N-(2-bromophenyl)carbamate
• PubChem CID: 90713478
• Molecular Formula: C24H28BrN3O3
• Molecular Weight: 486.41 g/mol
• Exact Mass: 485.13
• IUPAC Name: [3-(4-tert-butylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl] N-(2-bromophenyl)carbamate
• SMILES: CC(C)(C)c1ccc(C2=CC3(CCN(OC(=O)Nc4ccccc4Br)CC3)ON2)cc1
• InChI: InChI=1S/C24H28BrN3O3/c1-23(2,3)18-10-8-17(9-11-18)21-16-24(31-27-21)12-14-28(15-13-24)30-22(29)26-20-7-5-4-6-19(20)25/h4-11,16,27H,12-15H2,1-3H3,(H,26,29)
• InChIKey: CLEMCNRVCSXJIM-UHFFFAOYSA-N
• XLogP: 5.62
• TPSA: 62.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.41
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [3-(4-tert-butylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl] N-(2-bromophenyl)carbamate?

The IUPAC name of [3-(4-tert-butylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl] N-(2-bromophenyl)carbamate (CID 90713478) is [3-(4-tert-butylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl] N-(2-bromophenyl)carbamate.

What is the SMILES notation for [3-(4-tert-butylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl] N-(2-bromophenyl)carbamate?

The canonical SMILES for [3-(4-tert-butylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl] N-(2-bromophenyl)carbamate is CC(C)(C)c1ccc(C2=CC3(CCN(OC(=O)Nc4ccccc4Br)CC3)ON2)cc1.

What is the InChIKey of [3-(4-tert-butylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl] N-(2-bromophenyl)carbamate?

The InChIKey is CLEMCNRVCSXJIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28BrN3O3/c1-23(2,3)18-10-8-17(9-11-18)21-16-24(31-27-21)12-14-28(15-13-24)30-22(29)26-20-7-5-4-6-19(20)25/h4-11,16,27H,12-15H2,1-3H3,(H,26,29).

What are the key properties of [3-(4-tert-butylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl] N-(2-bromophenyl)carbamate?

[3-(4-tert-butylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl] N-(2-bromophenyl)carbamate has a molecular weight of 486.41 g/mol, XLogP of 5.62, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [3-(4-tert-butylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl] N-(2-bromophenyl)carbamate is sourced from PubChem (CID 90713478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).