2-[1-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]piperidin-3-yl]acetic acid

C17H23NO3 — CID 66361017

About 2-[1-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]piperidin-3-yl]acetic acid

2-[1-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]piperidin-3-yl]acetic acid (PubChem CID 66361017) has the molecular formula C17H23NO3 and a molecular weight of 289.38 g/mol. Its IUPAC name is 2-[1-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]piperidin-3-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[1-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]piperidin-3-yl]acetic acid
• PubChem CID: 66361017
• Molecular Formula: C17H23NO3
• Molecular Weight: 289.38 g/mol
• Exact Mass: 289.17
• IUPAC Name: 2-[1-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]piperidin-3-yl]acetic acid
• SMILES: Cc1ccc2c(c1)CC(CN1CCCC(CC(=O)O)C1)O2
• InChI: InChI=1S/C17H23NO3/c1-12-4-5-16-14(7-12)9-15(21-16)11-18-6-2-3-13(10-18)8-17(19)20/h4-5,7,13,15H,2-3,6,8-11H2,1H3,(H,19,20)
• InChIKey: LTJCUALIBMKSCS-UHFFFAOYSA-N
• XLogP: 2.49
• TPSA: 49.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 21
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	289.38
LogP ≤ 5	2.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]piperidin-3-yl]acetic acid?

The IUPAC name of 2-[1-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]piperidin-3-yl]acetic acid (CID 66361017) is 2-[1-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]piperidin-3-yl]acetic acid.

What is the SMILES notation for 2-[1-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]piperidin-3-yl]acetic acid?

The canonical SMILES for 2-[1-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]piperidin-3-yl]acetic acid is Cc1ccc2c(c1)CC(CN1CCCC(CC(=O)O)C1)O2.

What is the InChIKey of 2-[1-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]piperidin-3-yl]acetic acid?

The InChIKey is LTJCUALIBMKSCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO3/c1-12-4-5-16-14(7-12)9-15(21-16)11-18-6-2-3-13(10-18)8-17(19)20/h4-5,7,13,15H,2-3,6,8-11H2,1H3,(H,19,20).

What are the key properties of 2-[1-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]piperidin-3-yl]acetic acid?

2-[1-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]piperidin-3-yl]acetic acid has a molecular weight of 289.38 g/mol, XLogP of 2.49, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]piperidin-3-yl]acetic acid is sourced from PubChem (CID 66361017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).