3-pyrrolidin-3-ylbut-3-enoic acid

C8H13NO2 — CID 117268247

IUPAC3-pyrrolidin-3-ylbut-3-enoic acid
SMILESC=C(CC(=O)O)C1CCNC1
InChIInChI=1S/C8H13NO2/c1-6(4-8(10)11)7-2-3-9-5-7/h7,9H,1-5H2,(H,10,11)
InChIKeyLLBBORWBBYGLMG-UHFFFAOYSA-N
MW155.20 g/mol
LogP0.63
Rot. Bonds3

About 3-pyrrolidin-3-ylbut-3-enoic acid

3-pyrrolidin-3-ylbut-3-enoic acid (PubChem CID 117268247) has the molecular formula C8H13NO2 and a molecular weight of 155.20 g/mol. Its IUPAC name is 3-pyrrolidin-3-ylbut-3-enoic acid.

Molecular Properties

Compound Name3-pyrrolidin-3-ylbut-3-enoic acid
PubChem CID117268247
Molecular FormulaC8H13NO2
Molecular Weight155.20 g/mol
Exact Mass155.09
IUPAC Name3-pyrrolidin-3-ylbut-3-enoic acid
SMILESC=C(CC(=O)O)C1CCNC1
InChIInChI=1S/C8H13NO2/c1-6(4-8(10)11)7-2-3-9-5-7/h7,9H,1-5H2,(H,10,11)
InChIKeyLLBBORWBBYGLMG-UHFFFAOYSA-N
XLogP0.63
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.20
LogP ≤ 50.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-pyrrolidin-3-ylbut-3-enoic acid?
The IUPAC name of 3-pyrrolidin-3-ylbut-3-enoic acid (CID 117268247) is 3-pyrrolidin-3-ylbut-3-enoic acid.
What is the SMILES notation for 3-pyrrolidin-3-ylbut-3-enoic acid?
The canonical SMILES for 3-pyrrolidin-3-ylbut-3-enoic acid is C=C(CC(=O)O)C1CCNC1.
What is the InChIKey of 3-pyrrolidin-3-ylbut-3-enoic acid?
The InChIKey is LLBBORWBBYGLMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO2/c1-6(4-8(10)11)7-2-3-9-5-7/h7,9H,1-5H2,(H,10,11).
What are the key properties of 3-pyrrolidin-3-ylbut-3-enoic acid?
3-pyrrolidin-3-ylbut-3-enoic acid has a molecular weight of 155.20 g/mol, XLogP of 0.63, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pyrrolidin-3-ylbut-3-enoic acid is sourced from PubChem (CID 117268247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).