3-(dimethylamino)-3-(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)propanoic acid

C15H21NO4 — CID 115350104

About 3-(dimethylamino)-3-(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)propanoic acid

3-(dimethylamino)-3-(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)propanoic acid (PubChem CID 115350104) has the molecular formula C15H21NO4 and a molecular weight of 279.34 g/mol. Its IUPAC name is 3-(dimethylamino)-3-(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)propanoic acid.

Molecular Properties

• Compound Name: 3-(dimethylamino)-3-(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)propanoic acid
• PubChem CID: 115350104
• Molecular Formula: C15H21NO4
• Molecular Weight: 279.34 g/mol
• Exact Mass: 279.15
• IUPAC Name: 3-(dimethylamino)-3-(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)propanoic acid
• SMILES: COc1cc2c(cc1C(CC(=O)O)N(C)C)OC(C)C2
• InChI: InChI=1S/C15H21NO4/c1-9-5-10-6-14(19-4)11(7-13(10)20-9)12(16(2)3)8-15(17)18/h6-7,9,12H,5,8H2,1-4H3,(H,17,18)
• InChIKey: WIILTHNUASYKFF-UHFFFAOYSA-N
• XLogP: 2.10
• TPSA: 59.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 20
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	279.34
LogP ≤ 5	2.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-(dimethylamino)-3-(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)propanoic acid?

The IUPAC name of 3-(dimethylamino)-3-(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)propanoic acid (CID 115350104) is 3-(dimethylamino)-3-(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)propanoic acid.

What is the SMILES notation for 3-(dimethylamino)-3-(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)propanoic acid?

The canonical SMILES for 3-(dimethylamino)-3-(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)propanoic acid is COc1cc2c(cc1C(CC(=O)O)N(C)C)OC(C)C2.

What is the InChIKey of 3-(dimethylamino)-3-(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)propanoic acid?

The InChIKey is WIILTHNUASYKFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4/c1-9-5-10-6-14(19-4)11(7-13(10)20-9)12(16(2)3)8-15(17)18/h6-7,9,12H,5,8H2,1-4H3,(H,17,18).

What are the key properties of 3-(dimethylamino)-3-(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)propanoic acid?

3-(dimethylamino)-3-(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)propanoic acid has a molecular weight of 279.34 g/mol, XLogP of 2.10, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(dimethylamino)-3-(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)propanoic acid is sourced from PubChem (CID 115350104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).