4-[(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methylamino]-2,2-dimethyl-4-oxobutanoic acid

C17H23NO5 — CID 119948541

About 4-[(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methylamino]-2,2-dimethyl-4-oxobutanoic acid

4-[(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methylamino]-2,2-dimethyl-4-oxobutanoic acid (PubChem CID 119948541) has the molecular formula C17H23NO5 and a molecular weight of 321.37 g/mol. Its IUPAC name is 4-[(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methylamino]-2,2-dimethyl-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-[(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methylamino]-2,2-dimethyl-4-oxobutanoic acid
• PubChem CID: 119948541
• Molecular Formula: C17H23NO5
• Molecular Weight: 321.37 g/mol
• Exact Mass: 321.16
• IUPAC Name: 4-[(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methylamino]-2,2-dimethyl-4-oxobutanoic acid
• SMILES: COc1cc2c(cc1CNC(=O)CC(C)(C)C(=O)O)OC(C)C2
• InChI: InChI=1S/C17H23NO5/c1-10-5-11-6-13(22-4)12(7-14(11)23-10)9-18-15(19)8-17(2,3)16(20)21/h6-7,10H,5,8-9H2,1-4H3,(H,18,19)(H,20,21)
• InChIKey: KRUMHLWIGSYWEZ-UHFFFAOYSA-N
• XLogP: 2.14
• TPSA: 84.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	321.37
LogP ≤ 5	2.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 4-[(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methylamino]-2,2-dimethyl-4-oxobutanoic acid?

The IUPAC name of 4-[(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methylamino]-2,2-dimethyl-4-oxobutanoic acid (CID 119948541) is 4-[(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methylamino]-2,2-dimethyl-4-oxobutanoic acid.

What is the SMILES notation for 4-[(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methylamino]-2,2-dimethyl-4-oxobutanoic acid?

The canonical SMILES for 4-[(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methylamino]-2,2-dimethyl-4-oxobutanoic acid is COc1cc2c(cc1CNC(=O)CC(C)(C)C(=O)O)OC(C)C2.

What is the InChIKey of 4-[(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methylamino]-2,2-dimethyl-4-oxobutanoic acid?

The InChIKey is KRUMHLWIGSYWEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO5/c1-10-5-11-6-13(22-4)12(7-14(11)23-10)9-18-15(19)8-17(2,3)16(20)21/h6-7,10H,5,8-9H2,1-4H3,(H,18,19)(H,20,21).

What are the key properties of 4-[(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methylamino]-2,2-dimethyl-4-oxobutanoic acid?

4-[(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methylamino]-2,2-dimethyl-4-oxobutanoic acid has a molecular weight of 321.37 g/mol, XLogP of 2.14, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methylamino]-2,2-dimethyl-4-oxobutanoic acid is sourced from PubChem (CID 119948541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).