4-[2-[(4-bromophenyl)methyl]-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]-2-phenylbutanoic acid

C25H29BrN2O3 — CID 59998727

About 4-[2-[(4-bromophenyl)methyl]-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]-2-phenylbutanoic acid

4-[2-[(4-bromophenyl)methyl]-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]-2-phenylbutanoic acid (PubChem CID 59998727) has the molecular formula C25H29BrN2O3 and a molecular weight of 485.42 g/mol. Its IUPAC name is 4-[2-[(4-bromophenyl)methyl]-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]-2-phenylbutanoic acid.

Molecular Properties

• Compound Name: 4-[2-[(4-bromophenyl)methyl]-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]-2-phenylbutanoic acid
• PubChem CID: 59998727
• Molecular Formula: C25H29BrN2O3
• Molecular Weight: 485.42 g/mol
• Exact Mass: 484.14
• IUPAC Name: 4-[2-[(4-bromophenyl)methyl]-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]-2-phenylbutanoic acid
• SMILES: O=C(O)C(CCN1CCC2(CC1)CCN(Cc1ccc(Br)cc1)C2=O)c1ccccc1
• InChI: InChI=1S/C25H29BrN2O3/c26-21-8-6-19(7-9-21)18-28-17-13-25(24(28)31)11-15-27(16-12-25)14-10-22(23(29)30)20-4-2-1-3-5-20/h1-9,22H,10-18H2,(H,29,30)
• InChIKey: IZQMRPQEWYXCRB-UHFFFAOYSA-N
• XLogP: 4.52
• TPSA: 60.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	485.42
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(4-bromophenyl)methyl]-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]-2-phenylbutanoic acid?

The IUPAC name of 4-[2-[(4-bromophenyl)methyl]-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]-2-phenylbutanoic acid (CID 59998727) is 4-[2-[(4-bromophenyl)methyl]-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]-2-phenylbutanoic acid.

What is the SMILES notation for 4-[2-[(4-bromophenyl)methyl]-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]-2-phenylbutanoic acid?

The canonical SMILES for 4-[2-[(4-bromophenyl)methyl]-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]-2-phenylbutanoic acid is O=C(O)C(CCN1CCC2(CC1)CCN(Cc1ccc(Br)cc1)C2=O)c1ccccc1.

What is the InChIKey of 4-[2-[(4-bromophenyl)methyl]-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]-2-phenylbutanoic acid?

The InChIKey is IZQMRPQEWYXCRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29BrN2O3/c26-21-8-6-19(7-9-21)18-28-17-13-25(24(28)31)11-15-27(16-12-25)14-10-22(23(29)30)20-4-2-1-3-5-20/h1-9,22H,10-18H2,(H,29,30).

What are the key properties of 4-[2-[(4-bromophenyl)methyl]-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]-2-phenylbutanoic acid?

4-[2-[(4-bromophenyl)methyl]-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]-2-phenylbutanoic acid has a molecular weight of 485.42 g/mol, XLogP of 4.52, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[(4-bromophenyl)methyl]-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]-2-phenylbutanoic acid is sourced from PubChem (CID 59998727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).