3-azaspiro[5.5]undecane-3,9-dicarboxylic acid

C12H19NO4 — CID 122514376

IUPAC3-azaspiro[5.5]undecane-3,9-dicarboxylic acid
SMILESO=C(O)C1CCC2(CC1)CCN(C(=O)O)CC2
InChIInChI=1S/C12H19NO4/c14-10(15)9-1-3-12(4-2-9)5-7-13(8-6-12)11(16)17/h9H,1-8H2,(H,14,15)(H,16,17)
InChIKeyYJMVAOCRTWPRAQ-UHFFFAOYSA-N
MW241.29 g/mol
LogP2.02
Rot. Bonds1

About 3-azaspiro[5.5]undecane-3,9-dicarboxylic acid

3-azaspiro[5.5]undecane-3,9-dicarboxylic acid (PubChem CID 122514376) has the molecular formula C12H19NO4 and a molecular weight of 241.29 g/mol. Its IUPAC name is 3-azaspiro[5.5]undecane-3,9-dicarboxylic acid.

Molecular Properties

Compound Name3-azaspiro[5.5]undecane-3,9-dicarboxylic acid
PubChem CID122514376
Molecular FormulaC12H19NO4
Molecular Weight241.29 g/mol
Exact Mass241.13
IUPAC Name3-azaspiro[5.5]undecane-3,9-dicarboxylic acid
SMILESO=C(O)C1CCC2(CC1)CCN(C(=O)O)CC2
InChIInChI=1S/C12H19NO4/c14-10(15)9-1-3-12(4-2-9)5-7-13(8-6-12)11(16)17/h9H,1-8H2,(H,14,15)(H,16,17)
InChIKeyYJMVAOCRTWPRAQ-UHFFFAOYSA-N
XLogP2.02
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.29
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-azaspiro[5.5]undecane-3,9-dicarboxylic acid?
The IUPAC name of 3-azaspiro[5.5]undecane-3,9-dicarboxylic acid (CID 122514376) is 3-azaspiro[5.5]undecane-3,9-dicarboxylic acid.
What is the SMILES notation for 3-azaspiro[5.5]undecane-3,9-dicarboxylic acid?
The canonical SMILES for 3-azaspiro[5.5]undecane-3,9-dicarboxylic acid is O=C(O)C1CCC2(CC1)CCN(C(=O)O)CC2.
What is the InChIKey of 3-azaspiro[5.5]undecane-3,9-dicarboxylic acid?
The InChIKey is YJMVAOCRTWPRAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO4/c14-10(15)9-1-3-12(4-2-9)5-7-13(8-6-12)11(16)17/h9H,1-8H2,(H,14,15)(H,16,17).
What are the key properties of 3-azaspiro[5.5]undecane-3,9-dicarboxylic acid?
3-azaspiro[5.5]undecane-3,9-dicarboxylic acid has a molecular weight of 241.29 g/mol, XLogP of 2.02, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-azaspiro[5.5]undecane-3,9-dicarboxylic acid is sourced from PubChem (CID 122514376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).