1-but-3-enoyl-3-ethylpyrrolidine-3-carboxylic acid

C11H17NO3 — CID 63144647

IUPAC1-but-3-enoyl-3-ethylpyrrolidine-3-carboxylic acid
SMILESC=CCC(=O)N1CCC(CC)(C(=O)O)C1
InChIInChI=1S/C11H17NO3/c1-3-5-9(13)12-7-6-11(4-2,8-12)10(14)15/h3H,1,4-8H2,2H3,(H,14,15)
InChIKeyXSADVQZNOQZPIZ-UHFFFAOYSA-N
MW211.26 g/mol
LogP1.28
Rot. Bonds4

About 1-but-3-enoyl-3-ethylpyrrolidine-3-carboxylic acid

1-but-3-enoyl-3-ethylpyrrolidine-3-carboxylic acid (PubChem CID 63144647) has the molecular formula C11H17NO3 and a molecular weight of 211.26 g/mol. Its IUPAC name is 1-but-3-enoyl-3-ethylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-but-3-enoyl-3-ethylpyrrolidine-3-carboxylic acid
PubChem CID63144647
Molecular FormulaC11H17NO3
Molecular Weight211.26 g/mol
Exact Mass211.12
IUPAC Name1-but-3-enoyl-3-ethylpyrrolidine-3-carboxylic acid
SMILESC=CCC(=O)N1CCC(CC)(C(=O)O)C1
InChIInChI=1S/C11H17NO3/c1-3-5-9(13)12-7-6-11(4-2,8-12)10(14)15/h3H,1,4-8H2,2H3,(H,14,15)
InChIKeyXSADVQZNOQZPIZ-UHFFFAOYSA-N
XLogP1.28
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.26
LogP ≤ 51.28
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 1-but-3-enoyl-3-ethylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-but-3-enoyl-3-ethylpyrrolidine-3-carboxylic acid (CID 63144647) is 1-but-3-enoyl-3-ethylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-but-3-enoyl-3-ethylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-but-3-enoyl-3-ethylpyrrolidine-3-carboxylic acid is C=CCC(=O)N1CCC(CC)(C(=O)O)C1.
What is the InChIKey of 1-but-3-enoyl-3-ethylpyrrolidine-3-carboxylic acid?
The InChIKey is XSADVQZNOQZPIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO3/c1-3-5-9(13)12-7-6-11(4-2,8-12)10(14)15/h3H,1,4-8H2,2H3,(H,14,15).
What are the key properties of 1-but-3-enoyl-3-ethylpyrrolidine-3-carboxylic acid?
1-but-3-enoyl-3-ethylpyrrolidine-3-carboxylic acid has a molecular weight of 211.26 g/mol, XLogP of 1.28, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-but-3-enoyl-3-ethylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 63144647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).