1-[[2-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)cyclopropyl]carbamoyl]piperidine-4-carboxylic acid

C21H28N2O5 — CID 122001280

About 1-[[2-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)cyclopropyl]carbamoyl]piperidine-4-carboxylic acid

1-[[2-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)cyclopropyl]carbamoyl]piperidine-4-carboxylic acid (PubChem CID 122001280) has the molecular formula C21H28N2O5 and a molecular weight of 388.46 g/mol. Its IUPAC name is 1-[[2-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)cyclopropyl]carbamoyl]piperidine-4-carboxylic acid.

Molecular Properties

• Compound Name: 1-[[2-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)cyclopropyl]carbamoyl]piperidine-4-carboxylic acid
• PubChem CID: 122001280
• Molecular Formula: C21H28N2O5
• Molecular Weight: 388.46 g/mol
• Exact Mass: 388.20
• IUPAC Name: 1-[[2-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)cyclopropyl]carbamoyl]piperidine-4-carboxylic acid
• SMILES: CCOc1cc2c(cc1C1CC1NC(=O)N1CCC(C(=O)O)CC1)OC(C)C2
• InChI: InChI=1S/C21H28N2O5/c1-3-27-19-9-14-8-12(2)28-18(14)11-16(19)15-10-17(15)22-21(26)23-6-4-13(5-7-23)20(24)25/h9,11-13,15,17H,3-8,10H2,1-2H3,(H,22,26)(H,24,25)
• InChIKey: KWPDCHCDMWPJTO-UHFFFAOYSA-N
• XLogP: 2.77
• TPSA: 88.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	388.46
LogP ≤ 5	2.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)cyclopropyl]carbamoyl]piperidine-4-carboxylic acid?

The IUPAC name of 1-[[2-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)cyclopropyl]carbamoyl]piperidine-4-carboxylic acid (CID 122001280) is 1-[[2-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)cyclopropyl]carbamoyl]piperidine-4-carboxylic acid.

What is the SMILES notation for 1-[[2-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)cyclopropyl]carbamoyl]piperidine-4-carboxylic acid?

The canonical SMILES for 1-[[2-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)cyclopropyl]carbamoyl]piperidine-4-carboxylic acid is CCOc1cc2c(cc1C1CC1NC(=O)N1CCC(C(=O)O)CC1)OC(C)C2.

What is the InChIKey of 1-[[2-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)cyclopropyl]carbamoyl]piperidine-4-carboxylic acid?

The InChIKey is KWPDCHCDMWPJTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O5/c1-3-27-19-9-14-8-12(2)28-18(14)11-16(19)15-10-17(15)22-21(26)23-6-4-13(5-7-23)20(24)25/h9,11-13,15,17H,3-8,10H2,1-2H3,(H,22,26)(H,24,25).

What are the key properties of 1-[[2-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)cyclopropyl]carbamoyl]piperidine-4-carboxylic acid?

1-[[2-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)cyclopropyl]carbamoyl]piperidine-4-carboxylic acid has a molecular weight of 388.46 g/mol, XLogP of 2.77, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[2-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)cyclopropyl]carbamoyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 122001280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).