1-but-3-en-2-yl-3-propylpyrrolidine-3-carboxylic acid

C12H21NO2 — CID 63148893

IUPAC1-but-3-en-2-yl-3-propylpyrrolidine-3-carboxylic acid
SMILESC=CC(C)N1CCC(CCC)(C(=O)O)C1
InChIInChI=1S/C12H21NO2/c1-4-6-12(11(14)15)7-8-13(9-12)10(3)5-2/h5,10H,2,4,6-9H2,1,3H3,(H,14,15)
InChIKeyYKTGYIYTHXTGDC-UHFFFAOYSA-N
MW211.30 g/mol
LogP2.14
Rot. Bonds5

About 1-but-3-en-2-yl-3-propylpyrrolidine-3-carboxylic acid

1-but-3-en-2-yl-3-propylpyrrolidine-3-carboxylic acid (PubChem CID 63148893) has the molecular formula C12H21NO2 and a molecular weight of 211.30 g/mol. Its IUPAC name is 1-but-3-en-2-yl-3-propylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-but-3-en-2-yl-3-propylpyrrolidine-3-carboxylic acid
PubChem CID63148893
Molecular FormulaC12H21NO2
Molecular Weight211.30 g/mol
Exact Mass211.16
IUPAC Name1-but-3-en-2-yl-3-propylpyrrolidine-3-carboxylic acid
SMILESC=CC(C)N1CCC(CCC)(C(=O)O)C1
InChIInChI=1S/C12H21NO2/c1-4-6-12(11(14)15)7-8-13(9-12)10(3)5-2/h5,10H,2,4,6-9H2,1,3H3,(H,14,15)
InChIKeyYKTGYIYTHXTGDC-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'}

Analyze 1-but-3-en-2-yl-3-propylpyrrolidine-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-but-3-en-2-yl-3-propylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-but-3-en-2-yl-3-propylpyrrolidine-3-carboxylic acid (CID 63148893) is 1-but-3-en-2-yl-3-propylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-but-3-en-2-yl-3-propylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-but-3-en-2-yl-3-propylpyrrolidine-3-carboxylic acid is C=CC(C)N1CCC(CCC)(C(=O)O)C1.
What is the InChIKey of 1-but-3-en-2-yl-3-propylpyrrolidine-3-carboxylic acid?
The InChIKey is YKTGYIYTHXTGDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO2/c1-4-6-12(11(14)15)7-8-13(9-12)10(3)5-2/h5,10H,2,4,6-9H2,1,3H3,(H,14,15).
What are the key properties of 1-but-3-en-2-yl-3-propylpyrrolidine-3-carboxylic acid?
1-but-3-en-2-yl-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-3-en-2-yl-3-propylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 63148893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).