1-[4-(2-oxopyrrolidin-1-yl)but-2-ynyl]pyrrolidin-2-one

C12H16N2O2 — CID 586262

IUPAC1-[4-(2-oxopyrrolidin-1-yl)but-2-ynyl]pyrrolidin-2-one
SMILESO=C1CCCN1CC#CCN1CCCC1=O
InChIInChI=1S/C12H16N2O2/c15-11-5-3-9-13(11)7-1-2-8-14-10-4-6-12(14)16/h3-10H2
InChIKeyCGBBTXZZSFSDCG-UHFFFAOYSA-N
MW220.27 g/mol
LogP0.23
Rot. Bonds2

About 1-[4-(2-oxopyrrolidin-1-yl)but-2-ynyl]pyrrolidin-2-one

1-[4-(2-oxopyrrolidin-1-yl)but-2-ynyl]pyrrolidin-2-one (PubChem CID 586262) has the molecular formula C12H16N2O2 and a molecular weight of 220.27 g/mol. Its IUPAC name is 1-[4-(2-oxopyrrolidin-1-yl)but-2-ynyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[4-(2-oxopyrrolidin-1-yl)but-2-ynyl]pyrrolidin-2-one
PubChem CID586262
Molecular FormulaC12H16N2O2
Molecular Weight220.27 g/mol
Exact Mass220.12
IUPAC Name1-[4-(2-oxopyrrolidin-1-yl)but-2-ynyl]pyrrolidin-2-one
SMILESO=C1CCCN1CC#CCN1CCCC1=O
InChIInChI=1S/C12H16N2O2/c15-11-5-3-9-13(11)7-1-2-8-14-10-4-6-12(14)16/h3-10H2
InChIKeyCGBBTXZZSFSDCG-UHFFFAOYSA-N
XLogP0.23
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 50.23
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-(2-oxopyrrolidin-1-yl)but-2-ynyl]pyrrolidin-2-one?
The IUPAC name of 1-[4-(2-oxopyrrolidin-1-yl)but-2-ynyl]pyrrolidin-2-one (CID 586262) is 1-[4-(2-oxopyrrolidin-1-yl)but-2-ynyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[4-(2-oxopyrrolidin-1-yl)but-2-ynyl]pyrrolidin-2-one?
The canonical SMILES for 1-[4-(2-oxopyrrolidin-1-yl)but-2-ynyl]pyrrolidin-2-one is O=C1CCCN1CC#CCN1CCCC1=O.
What is the InChIKey of 1-[4-(2-oxopyrrolidin-1-yl)but-2-ynyl]pyrrolidin-2-one?
The InChIKey is CGBBTXZZSFSDCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O2/c15-11-5-3-9-13(11)7-1-2-8-14-10-4-6-12(14)16/h3-10H2.
What are the key properties of 1-[4-(2-oxopyrrolidin-1-yl)but-2-ynyl]pyrrolidin-2-one?
1-[4-(2-oxopyrrolidin-1-yl)but-2-ynyl]pyrrolidin-2-one has a molecular weight of 220.27 g/mol, XLogP of 0.23, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-oxopyrrolidin-1-yl)but-2-ynyl]pyrrolidin-2-one is sourced from PubChem (CID 586262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).