3-[4-(2-carboxyethyl)-5-cyanooxolan-3-yl]propanoic acid

C11H15NO5 — CID 175792890

IUPAC3-[4-(2-carboxyethyl)-5-cyanooxolan-3-yl]propanoic acid
SMILESN#CC1OCC(CCC(=O)O)C1CCC(=O)O
InChIInChI=1S/C11H15NO5/c12-5-9-8(2-4-11(15)16)7(6-17-9)1-3-10(13)14/h7-9H,1-4,6H2,(H,13,14)(H,15,16)
InChIKeyWZLHWMQZCUJXPO-UHFFFAOYSA-N
MW241.24 g/mol
LogP0.87
Rot. Bonds6

About 3-[4-(2-carboxyethyl)-5-cyanooxolan-3-yl]propanoic acid

3-[4-(2-carboxyethyl)-5-cyanooxolan-3-yl]propanoic acid (PubChem CID 175792890) has the molecular formula C11H15NO5 and a molecular weight of 241.24 g/mol. Its IUPAC name is 3-[4-(2-carboxyethyl)-5-cyanooxolan-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-(2-carboxyethyl)-5-cyanooxolan-3-yl]propanoic acid
PubChem CID175792890
Molecular FormulaC11H15NO5
Molecular Weight241.24 g/mol
Exact Mass241.10
IUPAC Name3-[4-(2-carboxyethyl)-5-cyanooxolan-3-yl]propanoic acid
SMILESN#CC1OCC(CCC(=O)O)C1CCC(=O)O
InChIInChI=1S/C11H15NO5/c12-5-9-8(2-4-11(15)16)7(6-17-9)1-3-10(13)14/h7-9H,1-4,6H2,(H,13,14)(H,15,16)
InChIKeyWZLHWMQZCUJXPO-UHFFFAOYSA-N
XLogP0.87
TPSA107.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.24
LogP ≤ 50.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-carboxyethyl)-5-cyanooxolan-3-yl]propanoic acid?
The IUPAC name of 3-[4-(2-carboxyethyl)-5-cyanooxolan-3-yl]propanoic acid (CID 175792890) is 3-[4-(2-carboxyethyl)-5-cyanooxolan-3-yl]propanoic acid.
What is the SMILES notation for 3-[4-(2-carboxyethyl)-5-cyanooxolan-3-yl]propanoic acid?
The canonical SMILES for 3-[4-(2-carboxyethyl)-5-cyanooxolan-3-yl]propanoic acid is N#CC1OCC(CCC(=O)O)C1CCC(=O)O.
What is the InChIKey of 3-[4-(2-carboxyethyl)-5-cyanooxolan-3-yl]propanoic acid?
The InChIKey is WZLHWMQZCUJXPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO5/c12-5-9-8(2-4-11(15)16)7(6-17-9)1-3-10(13)14/h7-9H,1-4,6H2,(H,13,14)(H,15,16).
What are the key properties of 3-[4-(2-carboxyethyl)-5-cyanooxolan-3-yl]propanoic acid?
3-[4-(2-carboxyethyl)-5-cyanooxolan-3-yl]propanoic acid has a molecular weight of 241.24 g/mol, XLogP of 0.87, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-carboxyethyl)-5-cyanooxolan-3-yl]propanoic acid is sourced from PubChem (CID 175792890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).