1-(4-pyrrolidin-1-ylbut-2-ynyl)pyrrolidin-2-one

C12H18N2O — CID 4630

IUPAC1-(4-pyrrolidin-1-ylbut-2-ynyl)pyrrolidin-2-one
SMILESO=C1CCCN1CC#CCN1CCCC1
InChIInChI=1S/C12H18N2O/c15-12-6-5-11-14(12)10-4-3-9-13-7-1-2-8-13/h1-2,5-11H2
InChIKeyRSDOPYMFZBJHRL-UHFFFAOYSA-N
MW206.29 g/mol
LogP0.71
Rot. Bonds2

About 1-(4-pyrrolidin-1-ylbut-2-ynyl)pyrrolidin-2-one

1-(4-pyrrolidin-1-ylbut-2-ynyl)pyrrolidin-2-one (PubChem CID 4630) has the molecular formula C12H18N2O and a molecular weight of 206.29 g/mol. Its IUPAC name is 1-(4-pyrrolidin-1-ylbut-2-ynyl)pyrrolidin-2-one.

Molecular Properties

Compound Name1-(4-pyrrolidin-1-ylbut-2-ynyl)pyrrolidin-2-one
PubChem CID4630
Molecular FormulaC12H18N2O
Molecular Weight206.29 g/mol
Exact Mass206.14
IUPAC Name1-(4-pyrrolidin-1-ylbut-2-ynyl)pyrrolidin-2-one
SMILESO=C1CCCN1CC#CCN1CCCC1
InChIInChI=1S/C12H18N2O/c15-12-6-5-11-14(12)10-4-3-9-13-7-1-2-8-13/h1-2,5-11H2
InChIKeyRSDOPYMFZBJHRL-UHFFFAOYSA-N
XLogP0.71
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.29
LogP ≤ 50.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 1-(4-pyrrolidin-1-ylbut-2-ynyl)pyrrolidin-2-one?
The IUPAC name of 1-(4-pyrrolidin-1-ylbut-2-ynyl)pyrrolidin-2-one (CID 4630) is 1-(4-pyrrolidin-1-ylbut-2-ynyl)pyrrolidin-2-one.
What is the SMILES notation for 1-(4-pyrrolidin-1-ylbut-2-ynyl)pyrrolidin-2-one?
The canonical SMILES for 1-(4-pyrrolidin-1-ylbut-2-ynyl)pyrrolidin-2-one is O=C1CCCN1CC#CCN1CCCC1.
What is the InChIKey of 1-(4-pyrrolidin-1-ylbut-2-ynyl)pyrrolidin-2-one?
The InChIKey is RSDOPYMFZBJHRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O/c15-12-6-5-11-14(12)10-4-3-9-13-7-1-2-8-13/h1-2,5-11H2.
What are the key properties of 1-(4-pyrrolidin-1-ylbut-2-ynyl)pyrrolidin-2-one?
1-(4-pyrrolidin-1-ylbut-2-ynyl)pyrrolidin-2-one has a molecular weight of 206.29 g/mol, XLogP of 0.71, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-pyrrolidin-1-ylbut-2-ynyl)pyrrolidin-2-one is sourced from PubChem (CID 4630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).