2-(3,3-dimethylbutyl)-1-[2-(6-methoxynaphthalen-2-yl)propanoyl]pyrrolidine-2-carboxylic acid

C25H33NO4 — CID 118693159

About 2-(3,3-dimethylbutyl)-1-[2-(6-methoxynaphthalen-2-yl)propanoyl]pyrrolidine-2-carboxylic acid

2-(3,3-dimethylbutyl)-1-[2-(6-methoxynaphthalen-2-yl)propanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 118693159) has the molecular formula C25H33NO4 and a molecular weight of 411.54 g/mol. Its IUPAC name is 2-(3,3-dimethylbutyl)-1-[2-(6-methoxynaphthalen-2-yl)propanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: 2-(3,3-dimethylbutyl)-1-[2-(6-methoxynaphthalen-2-yl)propanoyl]pyrrolidine-2-carboxylic acid
• PubChem CID: 118693159
• Molecular Formula: C25H33NO4
• Molecular Weight: 411.54 g/mol
• Exact Mass: 411.24
• IUPAC Name: 2-(3,3-dimethylbutyl)-1-[2-(6-methoxynaphthalen-2-yl)propanoyl]pyrrolidine-2-carboxylic acid
• SMILES: COc1ccc2cc(C(C)C(=O)N3CCCC3(CCC(C)(C)C)C(=O)O)ccc2c1
• InChI: InChI=1S/C25H33NO4/c1-17(18-7-8-20-16-21(30-5)10-9-19(20)15-18)22(27)26-14-6-11-25(26,23(28)29)13-12-24(2,3)4/h7-10,15-17H,6,11-14H2,1-5H3,(H,28,29)
• InChIKey: RJGHWKRTHHZKNF-UHFFFAOYSA-N
• XLogP: 5.22
• TPSA: 66.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	411.54
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 2-(3,3-dimethylbutyl)-1-[2-(6-methoxynaphthalen-2-yl)propanoyl]pyrrolidine-2-carboxylic acid?

The IUPAC name of 2-(3,3-dimethylbutyl)-1-[2-(6-methoxynaphthalen-2-yl)propanoyl]pyrrolidine-2-carboxylic acid (CID 118693159) is 2-(3,3-dimethylbutyl)-1-[2-(6-methoxynaphthalen-2-yl)propanoyl]pyrrolidine-2-carboxylic acid.

What is the SMILES notation for 2-(3,3-dimethylbutyl)-1-[2-(6-methoxynaphthalen-2-yl)propanoyl]pyrrolidine-2-carboxylic acid?

The canonical SMILES for 2-(3,3-dimethylbutyl)-1-[2-(6-methoxynaphthalen-2-yl)propanoyl]pyrrolidine-2-carboxylic acid is COc1ccc2cc(C(C)C(=O)N3CCCC3(CCC(C)(C)C)C(=O)O)ccc2c1.

What is the InChIKey of 2-(3,3-dimethylbutyl)-1-[2-(6-methoxynaphthalen-2-yl)propanoyl]pyrrolidine-2-carboxylic acid?

The InChIKey is RJGHWKRTHHZKNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33NO4/c1-17(18-7-8-20-16-21(30-5)10-9-19(20)15-18)22(27)26-14-6-11-25(26,23(28)29)13-12-24(2,3)4/h7-10,15-17H,6,11-14H2,1-5H3,(H,28,29).

What are the key properties of 2-(3,3-dimethylbutyl)-1-[2-(6-methoxynaphthalen-2-yl)propanoyl]pyrrolidine-2-carboxylic acid?

2-(3,3-dimethylbutyl)-1-[2-(6-methoxynaphthalen-2-yl)propanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 411.54 g/mol, XLogP of 5.22, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3,3-dimethylbutyl)-1-[2-(6-methoxynaphthalen-2-yl)propanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 118693159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).