1-[2-(3-pyrrolidin-1-ylprop-1-ynyl)pyrrolidin-1-yl]ethanone

C13H20N2O — CID 14502714

IUPAC1-[2-(3-pyrrolidin-1-ylprop-1-ynyl)pyrrolidin-1-yl]ethanone
SMILESCC(=O)N1CCCC1C#CCN1CCCC1
InChIInChI=1S/C13H20N2O/c1-12(16)15-11-5-7-13(15)6-4-10-14-8-2-3-9-14/h13H,2-3,5,7-11H2,1H3
InChIKeyJNDOCQKNQCJTBA-UHFFFAOYSA-N
MW220.32 g/mol
LogP1.10
Rot. Bonds1

About 1-[2-(3-pyrrolidin-1-ylprop-1-ynyl)pyrrolidin-1-yl]ethanone

1-[2-(3-pyrrolidin-1-ylprop-1-ynyl)pyrrolidin-1-yl]ethanone (PubChem CID 14502714) has the molecular formula C13H20N2O and a molecular weight of 220.32 g/mol. Its IUPAC name is 1-[2-(3-pyrrolidin-1-ylprop-1-ynyl)pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[2-(3-pyrrolidin-1-ylprop-1-ynyl)pyrrolidin-1-yl]ethanone
PubChem CID14502714
Molecular FormulaC13H20N2O
Molecular Weight220.32 g/mol
Exact Mass220.16
IUPAC Name1-[2-(3-pyrrolidin-1-ylprop-1-ynyl)pyrrolidin-1-yl]ethanone
SMILESCC(=O)N1CCCC1C#CCN1CCCC1
InChIInChI=1S/C13H20N2O/c1-12(16)15-11-5-7-13(15)6-4-10-14-8-2-3-9-14/h13H,2-3,5,7-11H2,1H3
InChIKeyJNDOCQKNQCJTBA-UHFFFAOYSA-N
XLogP1.10
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.32
LogP ≤ 51.10
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-[2-(3-pyrrolidin-1-ylprop-1-ynyl)pyrrolidin-1-yl]ethanone?
The IUPAC name of 1-[2-(3-pyrrolidin-1-ylprop-1-ynyl)pyrrolidin-1-yl]ethanone (CID 14502714) is 1-[2-(3-pyrrolidin-1-ylprop-1-ynyl)pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 1-[2-(3-pyrrolidin-1-ylprop-1-ynyl)pyrrolidin-1-yl]ethanone?
The canonical SMILES for 1-[2-(3-pyrrolidin-1-ylprop-1-ynyl)pyrrolidin-1-yl]ethanone is CC(=O)N1CCCC1C#CCN1CCCC1.
What is the InChIKey of 1-[2-(3-pyrrolidin-1-ylprop-1-ynyl)pyrrolidin-1-yl]ethanone?
The InChIKey is JNDOCQKNQCJTBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O/c1-12(16)15-11-5-7-13(15)6-4-10-14-8-2-3-9-14/h13H,2-3,5,7-11H2,1H3.
What are the key properties of 1-[2-(3-pyrrolidin-1-ylprop-1-ynyl)pyrrolidin-1-yl]ethanone?
1-[2-(3-pyrrolidin-1-ylprop-1-ynyl)pyrrolidin-1-yl]ethanone has a molecular weight of 220.32 g/mol, XLogP of 1.10, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-pyrrolidin-1-ylprop-1-ynyl)pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 14502714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).