2-acetyl-8-[(2-fluoro-4,5-dimethoxyphenyl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid

C20H27FN2O5 — CID 70744211

About 2-acetyl-8-[(2-fluoro-4,5-dimethoxyphenyl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid

2-acetyl-8-[(2-fluoro-4,5-dimethoxyphenyl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid (PubChem CID 70744211) has the molecular formula C20H27FN2O5 and a molecular weight of 394.44 g/mol. Its IUPAC name is 2-acetyl-8-[(2-fluoro-4,5-dimethoxyphenyl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid.

Molecular Properties

• Compound Name: 2-acetyl-8-[(2-fluoro-4,5-dimethoxyphenyl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• PubChem CID: 70744211
• Molecular Formula: C20H27FN2O5
• Molecular Weight: 394.44 g/mol
• Exact Mass: 394.19
• IUPAC Name: 2-acetyl-8-[(2-fluoro-4,5-dimethoxyphenyl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• SMILES: COc1cc(F)c(CN2CCC3(CC2)CC(C(=O)O)N(C(C)=O)C3)cc1OC
• InChI: InChI=1S/C20H27FN2O5/c1-13(24)23-12-20(10-16(23)19(25)26)4-6-22(7-5-20)11-14-8-17(27-2)18(28-3)9-15(14)21/h8-9,16H,4-7,10-12H2,1-3H3,(H,25,26)
• InChIKey: LDESPBPMEWEWTM-UHFFFAOYSA-N
• XLogP: 2.13
• TPSA: 79.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	394.44
LogP ≤ 5	2.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-acetyl-8-[(2-fluoro-4,5-dimethoxyphenyl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid?

The IUPAC name of 2-acetyl-8-[(2-fluoro-4,5-dimethoxyphenyl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid (CID 70744211) is 2-acetyl-8-[(2-fluoro-4,5-dimethoxyphenyl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid.

What is the SMILES notation for 2-acetyl-8-[(2-fluoro-4,5-dimethoxyphenyl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid?

The canonical SMILES for 2-acetyl-8-[(2-fluoro-4,5-dimethoxyphenyl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid is COc1cc(F)c(CN2CCC3(CC2)CC(C(=O)O)N(C(C)=O)C3)cc1OC.

What is the InChIKey of 2-acetyl-8-[(2-fluoro-4,5-dimethoxyphenyl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid?

The InChIKey is LDESPBPMEWEWTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27FN2O5/c1-13(24)23-12-20(10-16(23)19(25)26)4-6-22(7-5-20)11-14-8-17(27-2)18(28-3)9-15(14)21/h8-9,16H,4-7,10-12H2,1-3H3,(H,25,26).

What are the key properties of 2-acetyl-8-[(2-fluoro-4,5-dimethoxyphenyl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid?

2-acetyl-8-[(2-fluoro-4,5-dimethoxyphenyl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid has a molecular weight of 394.44 g/mol, XLogP of 2.13, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-acetyl-8-[(2-fluoro-4,5-dimethoxyphenyl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid is sourced from PubChem (CID 70744211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).