7-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-2,7-diazaspiro[3.5]nonane-2-carboxylic acid

C16H18F2N2O4 — CID 67536721

About 7-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-2,7-diazaspiro[3.5]nonane-2-carboxylic acid

7-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-2,7-diazaspiro[3.5]nonane-2-carboxylic acid (PubChem CID 67536721) has the molecular formula C16H18F2N2O4 and a molecular weight of 340.33 g/mol. Its IUPAC name is 7-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-2,7-diazaspiro[3.5]nonane-2-carboxylic acid.

Molecular Properties

• Compound Name: 7-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-2,7-diazaspiro[3.5]nonane-2-carboxylic acid
• PubChem CID: 67536721
• Molecular Formula: C16H18F2N2O4
• Molecular Weight: 340.33 g/mol
• Exact Mass: 340.12
• IUPAC Name: 7-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-2,7-diazaspiro[3.5]nonane-2-carboxylic acid
• SMILES: O=C(O)N1CC2(CCN(Cc3ccc4c(c3)OC(F)(F)O4)CC2)C1
• InChI: InChI=1S/C16H18F2N2O4/c17-16(18)23-12-2-1-11(7-13(12)24-16)8-19-5-3-15(4-6-19)9-20(10-15)14(21)22/h1-2,7H,3-6,8-10H2,(H,21,22)
• InChIKey: FVWAYGGLAUJOHW-UHFFFAOYSA-N
• XLogP: 2.58
• TPSA: 62.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	340.33
LogP ≤ 5	2.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 7-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-2,7-diazaspiro[3.5]nonane-2-carboxylic acid?

The IUPAC name of 7-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-2,7-diazaspiro[3.5]nonane-2-carboxylic acid (CID 67536721) is 7-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-2,7-diazaspiro[3.5]nonane-2-carboxylic acid.

What is the SMILES notation for 7-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-2,7-diazaspiro[3.5]nonane-2-carboxylic acid?

The canonical SMILES for 7-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-2,7-diazaspiro[3.5]nonane-2-carboxylic acid is O=C(O)N1CC2(CCN(Cc3ccc4c(c3)OC(F)(F)O4)CC2)C1.

What is the InChIKey of 7-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-2,7-diazaspiro[3.5]nonane-2-carboxylic acid?

The InChIKey is FVWAYGGLAUJOHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F2N2O4/c17-16(18)23-12-2-1-11(7-13(12)24-16)8-19-5-3-15(4-6-19)9-20(10-15)14(21)22/h1-2,7H,3-6,8-10H2,(H,21,22).

What are the key properties of 7-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-2,7-diazaspiro[3.5]nonane-2-carboxylic acid?

7-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-2,7-diazaspiro[3.5]nonane-2-carboxylic acid has a molecular weight of 340.33 g/mol, XLogP of 2.58, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-2,7-diazaspiro[3.5]nonane-2-carboxylic acid is sourced from PubChem (CID 67536721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).