4-ethenyl-1-ethylpyrrolidine-2-carboxylic acid

C9H15NO2 — CID 54168297

IUPAC4-ethenyl-1-ethylpyrrolidine-2-carboxylic acid
SMILESC=CC1CC(C(=O)O)N(CC)C1
InChIInChI=1S/C9H15NO2/c1-3-7-5-8(9(11)12)10(4-2)6-7/h3,7-8H,1,4-6H2,2H3,(H,11,12)
InChIKeyOTFJZNCLILESPC-UHFFFAOYSA-N
MW169.22 g/mol
LogP0.97
Rot. Bonds3

About 4-ethenyl-1-ethylpyrrolidine-2-carboxylic acid

4-ethenyl-1-ethylpyrrolidine-2-carboxylic acid (PubChem CID 54168297) has the molecular formula C9H15NO2 and a molecular weight of 169.22 g/mol. Its IUPAC name is 4-ethenyl-1-ethylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name4-ethenyl-1-ethylpyrrolidine-2-carboxylic acid
PubChem CID54168297
Molecular FormulaC9H15NO2
Molecular Weight169.22 g/mol
Exact Mass169.11
IUPAC Name4-ethenyl-1-ethylpyrrolidine-2-carboxylic acid
SMILESC=CC1CC(C(=O)O)N(CC)C1
InChIInChI=1S/C9H15NO2/c1-3-7-5-8(9(11)12)10(4-2)6-7/h3,7-8H,1,4-6H2,2H3,(H,11,12)
InChIKeyOTFJZNCLILESPC-UHFFFAOYSA-N
XLogP0.97
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.22
LogP ≤ 50.97
H-Bond Donors ≤ 51
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 4-ethenyl-1-ethylpyrrolidine-2-carboxylic acid?
The IUPAC name of 4-ethenyl-1-ethylpyrrolidine-2-carboxylic acid (CID 54168297) is 4-ethenyl-1-ethylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for 4-ethenyl-1-ethylpyrrolidine-2-carboxylic acid?
The canonical SMILES for 4-ethenyl-1-ethylpyrrolidine-2-carboxylic acid is C=CC1CC(C(=O)O)N(CC)C1.
What is the InChIKey of 4-ethenyl-1-ethylpyrrolidine-2-carboxylic acid?
The InChIKey is OTFJZNCLILESPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO2/c1-3-7-5-8(9(11)12)10(4-2)6-7/h3,7-8H,1,4-6H2,2H3,(H,11,12).
What are the key properties of 4-ethenyl-1-ethylpyrrolidine-2-carboxylic acid?
4-ethenyl-1-ethylpyrrolidine-2-carboxylic acid has a molecular weight of 169.22 g/mol, XLogP of 0.97, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethenyl-1-ethylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 54168297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).