1-[4-(3-methoxypyrrolidin-1-yl)but-2-ynyl]pyrrolidin-2-one

C13H20N2O2 — CID 15086789

IUPAC1-[4-(3-methoxypyrrolidin-1-yl)but-2-ynyl]pyrrolidin-2-one
SMILESCOC1CCN(CC#CCN2CCCC2=O)C1
InChIInChI=1S/C13H20N2O2/c1-17-12-6-10-14(11-12)7-2-3-8-15-9-4-5-13(15)16/h12H,4-11H2,1H3
InChIKeyXSCSEAKFXGBEBG-UHFFFAOYSA-N
MW236.31 g/mol
LogP0.33
Rot. Bonds3

About 1-[4-(3-methoxypyrrolidin-1-yl)but-2-ynyl]pyrrolidin-2-one

1-[4-(3-methoxypyrrolidin-1-yl)but-2-ynyl]pyrrolidin-2-one (PubChem CID 15086789) has the molecular formula C13H20N2O2 and a molecular weight of 236.31 g/mol. Its IUPAC name is 1-[4-(3-methoxypyrrolidin-1-yl)but-2-ynyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[4-(3-methoxypyrrolidin-1-yl)but-2-ynyl]pyrrolidin-2-one
PubChem CID15086789
Molecular FormulaC13H20N2O2
Molecular Weight236.31 g/mol
Exact Mass236.15
IUPAC Name1-[4-(3-methoxypyrrolidin-1-yl)but-2-ynyl]pyrrolidin-2-one
SMILESCOC1CCN(CC#CCN2CCCC2=O)C1
InChIInChI=1S/C13H20N2O2/c1-17-12-6-10-14(11-12)7-2-3-8-15-9-4-5-13(15)16/h12H,4-11H2,1H3
InChIKeyXSCSEAKFXGBEBG-UHFFFAOYSA-N
XLogP0.33
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 50.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-(3-methoxypyrrolidin-1-yl)but-2-ynyl]pyrrolidin-2-one?
The IUPAC name of 1-[4-(3-methoxypyrrolidin-1-yl)but-2-ynyl]pyrrolidin-2-one (CID 15086789) is 1-[4-(3-methoxypyrrolidin-1-yl)but-2-ynyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[4-(3-methoxypyrrolidin-1-yl)but-2-ynyl]pyrrolidin-2-one?
The canonical SMILES for 1-[4-(3-methoxypyrrolidin-1-yl)but-2-ynyl]pyrrolidin-2-one is COC1CCN(CC#CCN2CCCC2=O)C1.
What is the InChIKey of 1-[4-(3-methoxypyrrolidin-1-yl)but-2-ynyl]pyrrolidin-2-one?
The InChIKey is XSCSEAKFXGBEBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O2/c1-17-12-6-10-14(11-12)7-2-3-8-15-9-4-5-13(15)16/h12H,4-11H2,1H3.
What are the key properties of 1-[4-(3-methoxypyrrolidin-1-yl)but-2-ynyl]pyrrolidin-2-one?
1-[4-(3-methoxypyrrolidin-1-yl)but-2-ynyl]pyrrolidin-2-one has a molecular weight of 236.31 g/mol, XLogP of 0.33, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-methoxypyrrolidin-1-yl)but-2-ynyl]pyrrolidin-2-one is sourced from PubChem (CID 15086789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).