1-but-2-enyl-3-propylpyrrolidine-3-carboxylic acid

C12H21NO2 — CID 76986462

IUPAC1-but-2-enyl-3-propylpyrrolidine-3-carboxylic acid
SMILESCC=CCN1CCC(CCC)(C(=O)O)C1
InChIInChI=1S/C12H21NO2/c1-3-5-8-13-9-7-12(10-13,6-4-2)11(14)15/h3,5H,4,6-10H2,1-2H3,(H,14,15)
InChIKeySTISMSPBWMJLRE-UHFFFAOYSA-N
MW211.30 g/mol
LogP2.14
Rot. Bonds5

About 1-but-2-enyl-3-propylpyrrolidine-3-carboxylic acid

1-but-2-enyl-3-propylpyrrolidine-3-carboxylic acid (PubChem CID 76986462) has the molecular formula C12H21NO2 and a molecular weight of 211.30 g/mol. Its IUPAC name is 1-but-2-enyl-3-propylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-but-2-enyl-3-propylpyrrolidine-3-carboxylic acid
PubChem CID76986462
Molecular FormulaC12H21NO2
Molecular Weight211.30 g/mol
Exact Mass211.16
IUPAC Name1-but-2-enyl-3-propylpyrrolidine-3-carboxylic acid
SMILESCC=CCN1CCC(CCC)(C(=O)O)C1
InChIInChI=1S/C12H21NO2/c1-3-5-8-13-9-7-12(10-13,6-4-2)11(14)15/h3,5H,4,6-10H2,1-2H3,(H,14,15)
InChIKeySTISMSPBWMJLRE-UHFFFAOYSA-N
XLogP2.14
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.30
LogP ≤ 52.14
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-2-enyl-3-propylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-but-2-enyl-3-propylpyrrolidine-3-carboxylic acid (CID 76986462) is 1-but-2-enyl-3-propylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-but-2-enyl-3-propylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-but-2-enyl-3-propylpyrrolidine-3-carboxylic acid is CC=CCN1CCC(CCC)(C(=O)O)C1.
What is the InChIKey of 1-but-2-enyl-3-propylpyrrolidine-3-carboxylic acid?
The InChIKey is STISMSPBWMJLRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO2/c1-3-5-8-13-9-7-12(10-13,6-4-2)11(14)15/h3,5H,4,6-10H2,1-2H3,(H,14,15).
What are the key properties of 1-but-2-enyl-3-propylpyrrolidine-3-carboxylic acid?
1-but-2-enyl-3-propylpyrrolidine-3-carboxylic acid has a molecular weight of 211.30 g/mol, XLogP of 2.14, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-but-2-enyl-3-propylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 76986462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).