3-[(2,2-difluoro-1,3-benzodioxol-5-yl)methoxy]-8-azabicyclo[3.2.1]octane-8-carboxylic acid

C16H17F2NO5 — CID 70654441

About 3-[(2,2-difluoro-1,3-benzodioxol-5-yl)methoxy]-8-azabicyclo[3.2.1]octane-8-carboxylic acid

3-[(2,2-difluoro-1,3-benzodioxol-5-yl)methoxy]-8-azabicyclo[3.2.1]octane-8-carboxylic acid (PubChem CID 70654441) has the molecular formula C16H17F2NO5 and a molecular weight of 341.31 g/mol. Its IUPAC name is 3-[(2,2-difluoro-1,3-benzodioxol-5-yl)methoxy]-8-azabicyclo[3.2.1]octane-8-carboxylic acid.

Molecular Properties

• Compound Name: 3-[(2,2-difluoro-1,3-benzodioxol-5-yl)methoxy]-8-azabicyclo[3.2.1]octane-8-carboxylic acid
• PubChem CID: 70654441
• Molecular Formula: C16H17F2NO5
• Molecular Weight: 341.31 g/mol
• Exact Mass: 341.11
• IUPAC Name: 3-[(2,2-difluoro-1,3-benzodioxol-5-yl)methoxy]-8-azabicyclo[3.2.1]octane-8-carboxylic acid
• SMILES: O=C(O)N1C2CCC1CC(OCc1ccc3c(c1)OC(F)(F)O3)C2
• InChI: InChI=1S/C16H17F2NO5/c17-16(18)23-13-4-1-9(5-14(13)24-16)8-22-12-6-10-2-3-11(7-12)19(10)15(20)21/h1,4-5,10-12H,2-3,6-8H2,(H,20,21)
• InChIKey: CQISERBLXTVMFZ-UHFFFAOYSA-N
• XLogP: 3.20
• TPSA: 68.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	341.31
LogP ≤ 5	3.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-[(2,2-difluoro-1,3-benzodioxol-5-yl)methoxy]-8-azabicyclo[3.2.1]octane-8-carboxylic acid?

The IUPAC name of 3-[(2,2-difluoro-1,3-benzodioxol-5-yl)methoxy]-8-azabicyclo[3.2.1]octane-8-carboxylic acid (CID 70654441) is 3-[(2,2-difluoro-1,3-benzodioxol-5-yl)methoxy]-8-azabicyclo[3.2.1]octane-8-carboxylic acid.

What is the SMILES notation for 3-[(2,2-difluoro-1,3-benzodioxol-5-yl)methoxy]-8-azabicyclo[3.2.1]octane-8-carboxylic acid?

The canonical SMILES for 3-[(2,2-difluoro-1,3-benzodioxol-5-yl)methoxy]-8-azabicyclo[3.2.1]octane-8-carboxylic acid is O=C(O)N1C2CCC1CC(OCc1ccc3c(c1)OC(F)(F)O3)C2.

What is the InChIKey of 3-[(2,2-difluoro-1,3-benzodioxol-5-yl)methoxy]-8-azabicyclo[3.2.1]octane-8-carboxylic acid?

The InChIKey is CQISERBLXTVMFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F2NO5/c17-16(18)23-13-4-1-9(5-14(13)24-16)8-22-12-6-10-2-3-11(7-12)19(10)15(20)21/h1,4-5,10-12H,2-3,6-8H2,(H,20,21).

What are the key properties of 3-[(2,2-difluoro-1,3-benzodioxol-5-yl)methoxy]-8-azabicyclo[3.2.1]octane-8-carboxylic acid?

3-[(2,2-difluoro-1,3-benzodioxol-5-yl)methoxy]-8-azabicyclo[3.2.1]octane-8-carboxylic acid has a molecular weight of 341.31 g/mol, XLogP of 3.20, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2,2-difluoro-1,3-benzodioxol-5-yl)methoxy]-8-azabicyclo[3.2.1]octane-8-carboxylic acid is sourced from PubChem (CID 70654441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).