2,2-difluoro-5-azaspiro[2.5]octane-5,7-dicarboxylic acid

C9H11F2NO4 — CID 146451529

IUPAC2,2-difluoro-5-azaspiro[2.5]octane-5,7-dicarboxylic acid
SMILESO=C(O)C1CN(C(=O)O)CC2(C1)CC2(F)F
InChIInChI=1S/C9H11F2NO4/c10-9(11)3-8(9)1-5(6(13)14)2-12(4-8)7(15)16/h5H,1-4H2,(H,13,14)(H,15,16)
InChIKeyPUMVEBGXMNEFBV-UHFFFAOYSA-N
MW235.19 g/mol
LogP1.10
Rot. Bonds1

About 2,2-difluoro-5-azaspiro[2.5]octane-5,7-dicarboxylic acid

2,2-difluoro-5-azaspiro[2.5]octane-5,7-dicarboxylic acid (PubChem CID 146451529) has the molecular formula C9H11F2NO4 and a molecular weight of 235.19 g/mol. Its IUPAC name is 2,2-difluoro-5-azaspiro[2.5]octane-5,7-dicarboxylic acid.

Molecular Properties

Compound Name2,2-difluoro-5-azaspiro[2.5]octane-5,7-dicarboxylic acid
PubChem CID146451529
Molecular FormulaC9H11F2NO4
Molecular Weight235.19 g/mol
Exact Mass235.07
IUPAC Name2,2-difluoro-5-azaspiro[2.5]octane-5,7-dicarboxylic acid
SMILESO=C(O)C1CN(C(=O)O)CC2(C1)CC2(F)F
InChIInChI=1S/C9H11F2NO4/c10-9(11)3-8(9)1-5(6(13)14)2-12(4-8)7(15)16/h5H,1-4H2,(H,13,14)(H,15,16)
InChIKeyPUMVEBGXMNEFBV-UHFFFAOYSA-N
XLogP1.10
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.19
LogP ≤ 51.10
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[2.5]octane-5,7-dicarboxylic acid?
The IUPAC name of 2,2-difluoro-5-azaspiro[2.5]octane-5,7-dicarboxylic acid (CID 146451529) is 2,2-difluoro-5-azaspiro[2.5]octane-5,7-dicarboxylic acid.
What is the SMILES notation for 2,2-difluoro-5-azaspiro[2.5]octane-5,7-dicarboxylic acid?
The canonical SMILES for 2,2-difluoro-5-azaspiro[2.5]octane-5,7-dicarboxylic acid is O=C(O)C1CN(C(=O)O)CC2(C1)CC2(F)F.
What is the InChIKey of 2,2-difluoro-5-azaspiro[2.5]octane-5,7-dicarboxylic acid?
The InChIKey is PUMVEBGXMNEFBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F2NO4/c10-9(11)3-8(9)1-5(6(13)14)2-12(4-8)7(15)16/h5H,1-4H2,(H,13,14)(H,15,16).
What are the key properties of 2,2-difluoro-5-azaspiro[2.5]octane-5,7-dicarboxylic acid?
2,2-difluoro-5-azaspiro[2.5]octane-5,7-dicarboxylic acid has a molecular weight of 235.19 g/mol, XLogP of 1.10, 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[2.5]octane-5,7-dicarboxylic acid is sourced from PubChem (CID 146451529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).