2-ethyl-4-phenyl-1-pyrrolidin-1-ylbut-3-yn-1-one

C16H19NO — CID 132532444

IUPAC2-ethyl-4-phenyl-1-pyrrolidin-1-ylbut-3-yn-1-one
SMILESCCC(C#Cc1ccccc1)C(=O)N1CCCC1
InChIInChI=1S/C16H19NO/c1-2-15(16(18)17-12-6-7-13-17)11-10-14-8-4-3-5-9-14/h3-5,8-9,15H,2,6-7,12-13H2,1H3
InChIKeyZLMQSEFVRICADB-UHFFFAOYSA-N
MW241.33 g/mol
LogP2.69
Rot. Bonds2

About 2-ethyl-4-phenyl-1-pyrrolidin-1-ylbut-3-yn-1-one

2-ethyl-4-phenyl-1-pyrrolidin-1-ylbut-3-yn-1-one (PubChem CID 132532444) has the molecular formula C16H19NO and a molecular weight of 241.33 g/mol. Its IUPAC name is 2-ethyl-4-phenyl-1-pyrrolidin-1-ylbut-3-yn-1-one.

Molecular Properties

Compound Name2-ethyl-4-phenyl-1-pyrrolidin-1-ylbut-3-yn-1-one
PubChem CID132532444
Molecular FormulaC16H19NO
Molecular Weight241.33 g/mol
Exact Mass241.15
IUPAC Name2-ethyl-4-phenyl-1-pyrrolidin-1-ylbut-3-yn-1-one
SMILESCCC(C#Cc1ccccc1)C(=O)N1CCCC1
InChIInChI=1S/C16H19NO/c1-2-15(16(18)17-12-6-7-13-17)11-10-14-8-4-3-5-9-14/h3-5,8-9,15H,2,6-7,12-13H2,1H3
InChIKeyZLMQSEFVRICADB-UHFFFAOYSA-N
XLogP2.69
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.33
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-4-phenyl-1-pyrrolidin-1-ylbut-3-yn-1-one?
The IUPAC name of 2-ethyl-4-phenyl-1-pyrrolidin-1-ylbut-3-yn-1-one (CID 132532444) is 2-ethyl-4-phenyl-1-pyrrolidin-1-ylbut-3-yn-1-one.
What is the SMILES notation for 2-ethyl-4-phenyl-1-pyrrolidin-1-ylbut-3-yn-1-one?
The canonical SMILES for 2-ethyl-4-phenyl-1-pyrrolidin-1-ylbut-3-yn-1-one is CCC(C#Cc1ccccc1)C(=O)N1CCCC1.
What is the InChIKey of 2-ethyl-4-phenyl-1-pyrrolidin-1-ylbut-3-yn-1-one?
The InChIKey is ZLMQSEFVRICADB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO/c1-2-15(16(18)17-12-6-7-13-17)11-10-14-8-4-3-5-9-14/h3-5,8-9,15H,2,6-7,12-13H2,1H3.
What are the key properties of 2-ethyl-4-phenyl-1-pyrrolidin-1-ylbut-3-yn-1-one?
2-ethyl-4-phenyl-1-pyrrolidin-1-ylbut-3-yn-1-one has a molecular weight of 241.33 g/mol, XLogP of 2.69, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-4-phenyl-1-pyrrolidin-1-ylbut-3-yn-1-one is sourced from PubChem (CID 132532444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).