3-[2-(3-bromo-2-methylphenoxy)ethyl]-4-tert-butyl-8-azaspiro[4.5]decane-8-carboxylic acid

C23H34BrNO3 — CID 176886908

About 3-[2-(3-bromo-2-methylphenoxy)ethyl]-4-tert-butyl-8-azaspiro[4.5]decane-8-carboxylic acid

3-[2-(3-bromo-2-methylphenoxy)ethyl]-4-tert-butyl-8-azaspiro[4.5]decane-8-carboxylic acid (PubChem CID 176886908) has the molecular formula C23H34BrNO3 and a molecular weight of 452.43 g/mol. Its IUPAC name is 3-[2-(3-bromo-2-methylphenoxy)ethyl]-4-tert-butyl-8-azaspiro[4.5]decane-8-carboxylic acid.

Molecular Properties

• Compound Name: 3-[2-(3-bromo-2-methylphenoxy)ethyl]-4-tert-butyl-8-azaspiro[4.5]decane-8-carboxylic acid
• PubChem CID: 176886908
• Molecular Formula: C23H34BrNO3
• Molecular Weight: 452.43 g/mol
• Exact Mass: 451.17
• IUPAC Name: 3-[2-(3-bromo-2-methylphenoxy)ethyl]-4-tert-butyl-8-azaspiro[4.5]decane-8-carboxylic acid
• SMILES: Cc1c(Br)cccc1OCCC1CCC2(CCN(C(=O)O)CC2)C1C(C)(C)C
• InChI: InChI=1S/C23H34BrNO3/c1-16-18(24)6-5-7-19(16)28-15-9-17-8-10-23(20(17)22(2,3)4)11-13-25(14-12-23)21(26)27/h5-7,17,20H,8-15H2,1-4H3,(H,26,27)
• InChIKey: NOZRWHUOMUODSZ-UHFFFAOYSA-N
• XLogP: 6.36
• TPSA: 49.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	452.43
LogP ≤ 5	6.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3-bromo-2-methylphenoxy)ethyl]-4-tert-butyl-8-azaspiro[4.5]decane-8-carboxylic acid?

The IUPAC name of 3-[2-(3-bromo-2-methylphenoxy)ethyl]-4-tert-butyl-8-azaspiro[4.5]decane-8-carboxylic acid (CID 176886908) is 3-[2-(3-bromo-2-methylphenoxy)ethyl]-4-tert-butyl-8-azaspiro[4.5]decane-8-carboxylic acid.

What is the SMILES notation for 3-[2-(3-bromo-2-methylphenoxy)ethyl]-4-tert-butyl-8-azaspiro[4.5]decane-8-carboxylic acid?

The canonical SMILES for 3-[2-(3-bromo-2-methylphenoxy)ethyl]-4-tert-butyl-8-azaspiro[4.5]decane-8-carboxylic acid is Cc1c(Br)cccc1OCCC1CCC2(CCN(C(=O)O)CC2)C1C(C)(C)C.

What is the InChIKey of 3-[2-(3-bromo-2-methylphenoxy)ethyl]-4-tert-butyl-8-azaspiro[4.5]decane-8-carboxylic acid?

The InChIKey is NOZRWHUOMUODSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34BrNO3/c1-16-18(24)6-5-7-19(16)28-15-9-17-8-10-23(20(17)22(2,3)4)11-13-25(14-12-23)21(26)27/h5-7,17,20H,8-15H2,1-4H3,(H,26,27).

What are the key properties of 3-[2-(3-bromo-2-methylphenoxy)ethyl]-4-tert-butyl-8-azaspiro[4.5]decane-8-carboxylic acid?

3-[2-(3-bromo-2-methylphenoxy)ethyl]-4-tert-butyl-8-azaspiro[4.5]decane-8-carboxylic acid has a molecular weight of 452.43 g/mol, XLogP of 6.36, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-(3-bromo-2-methylphenoxy)ethyl]-4-tert-butyl-8-azaspiro[4.5]decane-8-carboxylic acid is sourced from PubChem (CID 176886908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).