3-butyl-2-(pyrrolidine-1-carbonyl)cyclopent-2-en-1-one

C14H21NO2 — CID 10421579

IUPAC3-butyl-2-(pyrrolidine-1-carbonyl)cyclopent-2-en-1-one
SMILESCCCCC1=C(C(=O)N2CCCC2)C(=O)CC1
InChIInChI=1S/C14H21NO2/c1-2-3-6-11-7-8-12(16)13(11)14(17)15-9-4-5-10-15/h2-10H2,1H3
InChIKeyCKIUMLKTRQBQTR-UHFFFAOYSA-N
MW235.33 g/mol
LogP2.46
Rot. Bonds4

About 3-butyl-2-(pyrrolidine-1-carbonyl)cyclopent-2-en-1-one

3-butyl-2-(pyrrolidine-1-carbonyl)cyclopent-2-en-1-one (PubChem CID 10421579) has the molecular formula C14H21NO2 and a molecular weight of 235.33 g/mol. Its IUPAC name is 3-butyl-2-(pyrrolidine-1-carbonyl)cyclopent-2-en-1-one.

Molecular Properties

Compound Name3-butyl-2-(pyrrolidine-1-carbonyl)cyclopent-2-en-1-one
PubChem CID10421579
Molecular FormulaC14H21NO2
Molecular Weight235.33 g/mol
Exact Mass235.16
IUPAC Name3-butyl-2-(pyrrolidine-1-carbonyl)cyclopent-2-en-1-one
SMILESCCCCC1=C(C(=O)N2CCCC2)C(=O)CC1
InChIInChI=1S/C14H21NO2/c1-2-3-6-11-7-8-12(16)13(11)14(17)15-9-4-5-10-15/h2-10H2,1H3
InChIKeyCKIUMLKTRQBQTR-UHFFFAOYSA-N
XLogP2.46
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-butyl-2-(pyrrolidine-1-carbonyl)cyclopent-2-en-1-one?
The IUPAC name of 3-butyl-2-(pyrrolidine-1-carbonyl)cyclopent-2-en-1-one (CID 10421579) is 3-butyl-2-(pyrrolidine-1-carbonyl)cyclopent-2-en-1-one.
What is the SMILES notation for 3-butyl-2-(pyrrolidine-1-carbonyl)cyclopent-2-en-1-one?
The canonical SMILES for 3-butyl-2-(pyrrolidine-1-carbonyl)cyclopent-2-en-1-one is CCCCC1=C(C(=O)N2CCCC2)C(=O)CC1.
What is the InChIKey of 3-butyl-2-(pyrrolidine-1-carbonyl)cyclopent-2-en-1-one?
The InChIKey is CKIUMLKTRQBQTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO2/c1-2-3-6-11-7-8-12(16)13(11)14(17)15-9-4-5-10-15/h2-10H2,1H3.
What are the key properties of 3-butyl-2-(pyrrolidine-1-carbonyl)cyclopent-2-en-1-one?
3-butyl-2-(pyrrolidine-1-carbonyl)cyclopent-2-en-1-one has a molecular weight of 235.33 g/mol, XLogP of 2.46, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-2-(pyrrolidine-1-carbonyl)cyclopent-2-en-1-one is sourced from PubChem (CID 10421579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).