2,2-difluoro-5-azaspiro[2.4]heptane-5,6-dicarboxylic acid

C8H9F2NO4 — CID 89486999

IUPAC2,2-difluoro-5-azaspiro[2.4]heptane-5,6-dicarboxylic acid
SMILESO=C(O)C1CC2(CN1C(=O)O)CC2(F)F
InChIInChI=1S/C8H9F2NO4/c9-8(10)2-7(8)1-4(5(12)13)11(3-7)6(14)15/h4H,1-3H2,(H,12,13)(H,14,15)
InChIKeyIAXRFDJSLSIPPM-UHFFFAOYSA-N
MW221.16 g/mol
LogP0.85
Rot. Bonds1

About 2,2-difluoro-5-azaspiro[2.4]heptane-5,6-dicarboxylic acid

2,2-difluoro-5-azaspiro[2.4]heptane-5,6-dicarboxylic acid (PubChem CID 89486999) has the molecular formula C8H9F2NO4 and a molecular weight of 221.16 g/mol. Its IUPAC name is 2,2-difluoro-5-azaspiro[2.4]heptane-5,6-dicarboxylic acid.

Molecular Properties

Compound Name2,2-difluoro-5-azaspiro[2.4]heptane-5,6-dicarboxylic acid
PubChem CID89486999
Molecular FormulaC8H9F2NO4
Molecular Weight221.16 g/mol
Exact Mass221.05
IUPAC Name2,2-difluoro-5-azaspiro[2.4]heptane-5,6-dicarboxylic acid
SMILESO=C(O)C1CC2(CN1C(=O)O)CC2(F)F
InChIInChI=1S/C8H9F2NO4/c9-8(10)2-7(8)1-4(5(12)13)11(3-7)6(14)15/h4H,1-3H2,(H,12,13)(H,14,15)
InChIKeyIAXRFDJSLSIPPM-UHFFFAOYSA-N
XLogP0.85
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.16
LogP ≤ 50.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-5-azaspiro[2.4]heptane-5,6-dicarboxylic acid?
The IUPAC name of 2,2-difluoro-5-azaspiro[2.4]heptane-5,6-dicarboxylic acid (CID 89486999) is 2,2-difluoro-5-azaspiro[2.4]heptane-5,6-dicarboxylic acid.
What is the SMILES notation for 2,2-difluoro-5-azaspiro[2.4]heptane-5,6-dicarboxylic acid?
The canonical SMILES for 2,2-difluoro-5-azaspiro[2.4]heptane-5,6-dicarboxylic acid is O=C(O)C1CC2(CN1C(=O)O)CC2(F)F.
What is the InChIKey of 2,2-difluoro-5-azaspiro[2.4]heptane-5,6-dicarboxylic acid?
The InChIKey is IAXRFDJSLSIPPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F2NO4/c9-8(10)2-7(8)1-4(5(12)13)11(3-7)6(14)15/h4H,1-3H2,(H,12,13)(H,14,15).
What are the key properties of 2,2-difluoro-5-azaspiro[2.4]heptane-5,6-dicarboxylic acid?
2,2-difluoro-5-azaspiro[2.4]heptane-5,6-dicarboxylic acid has a molecular weight of 221.16 g/mol, XLogP of 0.85, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-5-azaspiro[2.4]heptane-5,6-dicarboxylic acid is sourced from PubChem (CID 89486999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).