1-(4-chlorobut-2-enyl)-2-cyclopentylpyrrolidine

C13H22ClN — CID 77051086

IUPAC1-(4-chlorobut-2-enyl)-2-cyclopentylpyrrolidine
SMILESClCC=CCN1CCCC1C1CCCC1
InChIInChI=1S/C13H22ClN/c14-9-3-4-10-15-11-5-8-13(15)12-6-1-2-7-12/h3-4,12-13H,1-2,5-11H2
InChIKeyNGQJZQRXWFKSGZ-UHFFFAOYSA-N
MW227.78 g/mol
LogP3.44
Rot. Bonds4

About 1-(4-chlorobut-2-enyl)-2-cyclopentylpyrrolidine

1-(4-chlorobut-2-enyl)-2-cyclopentylpyrrolidine (PubChem CID 77051086) has the molecular formula C13H22ClN and a molecular weight of 227.78 g/mol. Its IUPAC name is 1-(4-chlorobut-2-enyl)-2-cyclopentylpyrrolidine.

Molecular Properties

Compound Name1-(4-chlorobut-2-enyl)-2-cyclopentylpyrrolidine
PubChem CID77051086
Molecular FormulaC13H22ClN
Molecular Weight227.78 g/mol
Exact Mass227.14
IUPAC Name1-(4-chlorobut-2-enyl)-2-cyclopentylpyrrolidine
SMILESClCC=CCN1CCCC1C1CCCC1
InChIInChI=1S/C13H22ClN/c14-9-3-4-10-15-11-5-8-13(15)12-6-1-2-7-12/h3-4,12-13H,1-2,5-11H2
InChIKeyNGQJZQRXWFKSGZ-UHFFFAOYSA-N
XLogP3.44
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.78
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorobut-2-enyl)-2-cyclopentylpyrrolidine?
The IUPAC name of 1-(4-chlorobut-2-enyl)-2-cyclopentylpyrrolidine (CID 77051086) is 1-(4-chlorobut-2-enyl)-2-cyclopentylpyrrolidine.
What is the SMILES notation for 1-(4-chlorobut-2-enyl)-2-cyclopentylpyrrolidine?
The canonical SMILES for 1-(4-chlorobut-2-enyl)-2-cyclopentylpyrrolidine is ClCC=CCN1CCCC1C1CCCC1.
What is the InChIKey of 1-(4-chlorobut-2-enyl)-2-cyclopentylpyrrolidine?
The InChIKey is NGQJZQRXWFKSGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22ClN/c14-9-3-4-10-15-11-5-8-13(15)12-6-1-2-7-12/h3-4,12-13H,1-2,5-11H2.
What are the key properties of 1-(4-chlorobut-2-enyl)-2-cyclopentylpyrrolidine?
1-(4-chlorobut-2-enyl)-2-cyclopentylpyrrolidine has a molecular weight of 227.78 g/mol, XLogP of 3.44, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorobut-2-enyl)-2-cyclopentylpyrrolidine is sourced from PubChem (CID 77051086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).