3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1-pyrrolidin-1-ylpropan-1-one

C13H22N2O — CID 22027807

IUPAC3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1-pyrrolidin-1-ylpropan-1-one
SMILESCN1CC=C(CCC(=O)N2CCCC2)CC1
InChIInChI=1S/C13H22N2O/c1-14-10-6-12(7-11-14)4-5-13(16)15-8-2-3-9-15/h6H,2-5,7-11H2,1H3
InChIKeyJMVSAUCXKRFLCZ-UHFFFAOYSA-N
MW222.33 g/mol
LogP1.65
Rot. Bonds3

About 3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1-pyrrolidin-1-ylpropan-1-one

3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1-pyrrolidin-1-ylpropan-1-one (PubChem CID 22027807) has the molecular formula C13H22N2O and a molecular weight of 222.33 g/mol. Its IUPAC name is 3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1-pyrrolidin-1-ylpropan-1-one.

Molecular Properties

Compound Name3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1-pyrrolidin-1-ylpropan-1-one
PubChem CID22027807
Molecular FormulaC13H22N2O
Molecular Weight222.33 g/mol
Exact Mass222.17
IUPAC Name3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1-pyrrolidin-1-ylpropan-1-one
SMILESCN1CC=C(CCC(=O)N2CCCC2)CC1
InChIInChI=1S/C13H22N2O/c1-14-10-6-12(7-11-14)4-5-13(16)15-8-2-3-9-15/h6H,2-5,7-11H2,1H3
InChIKeyJMVSAUCXKRFLCZ-UHFFFAOYSA-N
XLogP1.65
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.33
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1-pyrrolidin-1-ylpropan-1-one?
The IUPAC name of 3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1-pyrrolidin-1-ylpropan-1-one (CID 22027807) is 3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1-pyrrolidin-1-ylpropan-1-one.
What is the SMILES notation for 3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1-pyrrolidin-1-ylpropan-1-one?
The canonical SMILES for 3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1-pyrrolidin-1-ylpropan-1-one is CN1CC=C(CCC(=O)N2CCCC2)CC1.
What is the InChIKey of 3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1-pyrrolidin-1-ylpropan-1-one?
The InChIKey is JMVSAUCXKRFLCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O/c1-14-10-6-12(7-11-14)4-5-13(16)15-8-2-3-9-15/h6H,2-5,7-11H2,1H3.
What are the key properties of 3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1-pyrrolidin-1-ylpropan-1-one?
3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1-pyrrolidin-1-ylpropan-1-one has a molecular weight of 222.33 g/mol, XLogP of 1.65, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1-pyrrolidin-1-ylpropan-1-one is sourced from PubChem (CID 22027807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).