1-(4-methylphenyl)-2-pyrrolidin-1-ylpent-4-en-1-one

C16H21NO — CID 11368527

IUPAC1-(4-methylphenyl)-2-pyrrolidin-1-ylpent-4-en-1-one
SMILESC=CCC(C(=O)c1ccc(C)cc1)N1CCCC1
InChIInChI=1S/C16H21NO/c1-3-6-15(17-11-4-5-12-17)16(18)14-9-7-13(2)8-10-14/h3,7-10,15H,1,4-6,11-12H2,2H3
InChIKeyJREHJCKVQXOMFL-UHFFFAOYSA-N
MW243.35 g/mol
LogP3.22
Rot. Bonds5

About 1-(4-methylphenyl)-2-pyrrolidin-1-ylpent-4-en-1-one

1-(4-methylphenyl)-2-pyrrolidin-1-ylpent-4-en-1-one (PubChem CID 11368527) has the molecular formula C16H21NO and a molecular weight of 243.35 g/mol. Its IUPAC name is 1-(4-methylphenyl)-2-pyrrolidin-1-ylpent-4-en-1-one.

Molecular Properties

Compound Name1-(4-methylphenyl)-2-pyrrolidin-1-ylpent-4-en-1-one
PubChem CID11368527
Molecular FormulaC16H21NO
Molecular Weight243.35 g/mol
Exact Mass243.16
IUPAC Name1-(4-methylphenyl)-2-pyrrolidin-1-ylpent-4-en-1-one
SMILESC=CCC(C(=O)c1ccc(C)cc1)N1CCCC1
InChIInChI=1S/C16H21NO/c1-3-6-15(17-11-4-5-12-17)16(18)14-9-7-13(2)8-10-14/h3,7-10,15H,1,4-6,11-12H2,2H3
InChIKeyJREHJCKVQXOMFL-UHFFFAOYSA-N
XLogP3.22
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.35
LogP ≤ 53.22
H-Bond Donors ≤ 50
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-(4-methylphenyl)-2-pyrrolidin-1-ylpent-4-en-1-one?
The IUPAC name of 1-(4-methylphenyl)-2-pyrrolidin-1-ylpent-4-en-1-one (CID 11368527) is 1-(4-methylphenyl)-2-pyrrolidin-1-ylpent-4-en-1-one.
What is the SMILES notation for 1-(4-methylphenyl)-2-pyrrolidin-1-ylpent-4-en-1-one?
The canonical SMILES for 1-(4-methylphenyl)-2-pyrrolidin-1-ylpent-4-en-1-one is C=CCC(C(=O)c1ccc(C)cc1)N1CCCC1.
What is the InChIKey of 1-(4-methylphenyl)-2-pyrrolidin-1-ylpent-4-en-1-one?
The InChIKey is JREHJCKVQXOMFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO/c1-3-6-15(17-11-4-5-12-17)16(18)14-9-7-13(2)8-10-14/h3,7-10,15H,1,4-6,11-12H2,2H3.
What are the key properties of 1-(4-methylphenyl)-2-pyrrolidin-1-ylpent-4-en-1-one?
1-(4-methylphenyl)-2-pyrrolidin-1-ylpent-4-en-1-one has a molecular weight of 243.35 g/mol, XLogP of 3.22, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)-2-pyrrolidin-1-ylpent-4-en-1-one is sourced from PubChem (CID 11368527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).