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

C23H34BrNO3 — CID 176886908

IUPAC3-[2-(3-bromo-2-methylphenoxy)ethyl]-4-tert-butyl-8-azaspiro[4.5]decane-8-carboxylic acid
SMILESCc1c(Br)cccc1OCCC1CCC2(CCN(C(=O)O)CC2)C1C(C)(C)C
InChIInChI=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)
InChIKeyNOZRWHUOMUODSZ-UHFFFAOYSA-N
MW452.43 g/mol
LogP6.36
Rot. Bonds4

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 Name3-[2-(3-bromo-2-methylphenoxy)ethyl]-4-tert-butyl-8-azaspiro[4.5]decane-8-carboxylic acid
PubChem CID176886908
Molecular FormulaC23H34BrNO3
Molecular Weight452.43 g/mol
Exact Mass451.17
IUPAC Name3-[2-(3-bromo-2-methylphenoxy)ethyl]-4-tert-butyl-8-azaspiro[4.5]decane-8-carboxylic acid
SMILESCc1c(Br)cccc1OCCC1CCC2(CCN(C(=O)O)CC2)C1C(C)(C)C
InChIInChI=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)
InChIKeyNOZRWHUOMUODSZ-UHFFFAOYSA-N
XLogP6.36
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.43
LogP ≤ 56.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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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).