2-[1-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]piperidin-4-yl]oxyacetic acid

C15H17F2NO5 — CID 167751876

About 2-[1-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]piperidin-4-yl]oxyacetic acid

2-[1-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]piperidin-4-yl]oxyacetic acid (PubChem CID 167751876) has the molecular formula C15H17F2NO5 and a molecular weight of 329.30 g/mol. Its IUPAC name is 2-[1-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]piperidin-4-yl]oxyacetic acid.

Molecular Properties

• Compound Name: 2-[1-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]piperidin-4-yl]oxyacetic acid
• PubChem CID: 167751876
• Molecular Formula: C15H17F2NO5
• Molecular Weight: 329.30 g/mol
• Exact Mass: 329.11
• IUPAC Name: 2-[1-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]piperidin-4-yl]oxyacetic acid
• SMILES: O=C(O)COC1CCN(Cc2ccc3c(c2)OC(F)(F)O3)CC1
• InChI: InChI=1S/C15H17F2NO5/c16-15(17)22-12-2-1-10(7-13(12)23-15)8-18-5-3-11(4-6-18)21-9-14(19)20/h1-2,7,11H,3-6,8-9H2,(H,19,20)
• InChIKey: IAEFSCWYABWFIC-UHFFFAOYSA-N
• XLogP: 2.07
• TPSA: 68.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	329.30
LogP ≤ 5	2.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]piperidin-4-yl]oxyacetic acid?

The IUPAC name of 2-[1-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]piperidin-4-yl]oxyacetic acid (CID 167751876) is 2-[1-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]piperidin-4-yl]oxyacetic acid.

What is the SMILES notation for 2-[1-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]piperidin-4-yl]oxyacetic acid?

The canonical SMILES for 2-[1-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]piperidin-4-yl]oxyacetic acid is O=C(O)COC1CCN(Cc2ccc3c(c2)OC(F)(F)O3)CC1.

What is the InChIKey of 2-[1-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]piperidin-4-yl]oxyacetic acid?

The InChIKey is IAEFSCWYABWFIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F2NO5/c16-15(17)22-12-2-1-10(7-13(12)23-15)8-18-5-3-11(4-6-18)21-9-14(19)20/h1-2,7,11H,3-6,8-9H2,(H,19,20).

What are the key properties of 2-[1-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]piperidin-4-yl]oxyacetic acid?

2-[1-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]piperidin-4-yl]oxyacetic acid has a molecular weight of 329.30 g/mol, XLogP of 2.07, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]piperidin-4-yl]oxyacetic acid is sourced from PubChem (CID 167751876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).