1-(2-pyridin-3-ylpyrrolidin-1-yl)butan-1-one

C13H18N2O — CID 528368

IUPAC1-(2-pyridin-3-ylpyrrolidin-1-yl)butan-1-one
SMILESCCCC(=O)N1CCCC1c1cccnc1
InChIInChI=1S/C13H18N2O/c1-2-5-13(16)15-9-4-7-12(15)11-6-3-8-14-10-11/h3,6,8,10,12H,2,4-5,7,9H2,1H3
InChIKeyMIRXCTXDBCQAAR-UHFFFAOYSA-N
MW218.30 g/mol
LogP2.55
Rot. Bonds3

About 1-(2-pyridin-3-ylpyrrolidin-1-yl)butan-1-one

1-(2-pyridin-3-ylpyrrolidin-1-yl)butan-1-one (PubChem CID 528368) has the molecular formula C13H18N2O and a molecular weight of 218.30 g/mol. Its IUPAC name is 1-(2-pyridin-3-ylpyrrolidin-1-yl)butan-1-one.

Molecular Properties

Compound Name1-(2-pyridin-3-ylpyrrolidin-1-yl)butan-1-one
PubChem CID528368
Molecular FormulaC13H18N2O
Molecular Weight218.30 g/mol
Exact Mass218.14
IUPAC Name1-(2-pyridin-3-ylpyrrolidin-1-yl)butan-1-one
SMILESCCCC(=O)N1CCCC1c1cccnc1
InChIInChI=1S/C13H18N2O/c1-2-5-13(16)15-9-4-7-12(15)11-6-3-8-14-10-11/h3,6,8,10,12H,2,4-5,7,9H2,1H3
InChIKeyMIRXCTXDBCQAAR-UHFFFAOYSA-N
XLogP2.55
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.30
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(2-pyridin-3-ylpyrrolidin-1-yl)butan-1-one?
The IUPAC name of 1-(2-pyridin-3-ylpyrrolidin-1-yl)butan-1-one (CID 528368) is 1-(2-pyridin-3-ylpyrrolidin-1-yl)butan-1-one.
What is the SMILES notation for 1-(2-pyridin-3-ylpyrrolidin-1-yl)butan-1-one?
The canonical SMILES for 1-(2-pyridin-3-ylpyrrolidin-1-yl)butan-1-one is CCCC(=O)N1CCCC1c1cccnc1.
What is the InChIKey of 1-(2-pyridin-3-ylpyrrolidin-1-yl)butan-1-one?
The InChIKey is MIRXCTXDBCQAAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O/c1-2-5-13(16)15-9-4-7-12(15)11-6-3-8-14-10-11/h3,6,8,10,12H,2,4-5,7,9H2,1H3.
What are the key properties of 1-(2-pyridin-3-ylpyrrolidin-1-yl)butan-1-one?
1-(2-pyridin-3-ylpyrrolidin-1-yl)butan-1-one has a molecular weight of 218.30 g/mol, XLogP of 2.55, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-pyridin-3-ylpyrrolidin-1-yl)butan-1-one is sourced from PubChem (CID 528368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).