1-(4-methoxyphenyl)-3-pyrrolidin-1-ylprop-2-yn-1-one

C14H15NO2 — CID 116825595

IUPAC1-(4-methoxyphenyl)-3-pyrrolidin-1-ylprop-2-yn-1-one
SMILESCOc1ccc(C(=O)C#CN2CCCC2)cc1
InChIInChI=1S/C14H15NO2/c1-17-13-6-4-12(5-7-13)14(16)8-11-15-9-2-3-10-15/h4-7H,2-3,9-10H2,1H3
InChIKeyXSHMXHXSPBHAJQ-UHFFFAOYSA-N
MW229.28 g/mol
LogP1.93
Rot. Bonds2

About 1-(4-methoxyphenyl)-3-pyrrolidin-1-ylprop-2-yn-1-one

1-(4-methoxyphenyl)-3-pyrrolidin-1-ylprop-2-yn-1-one (PubChem CID 116825595) has the molecular formula C14H15NO2 and a molecular weight of 229.28 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)-3-pyrrolidin-1-ylprop-2-yn-1-one.

Molecular Properties

Compound Name1-(4-methoxyphenyl)-3-pyrrolidin-1-ylprop-2-yn-1-one
PubChem CID116825595
Molecular FormulaC14H15NO2
Molecular Weight229.28 g/mol
Exact Mass229.11
IUPAC Name1-(4-methoxyphenyl)-3-pyrrolidin-1-ylprop-2-yn-1-one
SMILESCOc1ccc(C(=O)C#CN2CCCC2)cc1
InChIInChI=1S/C14H15NO2/c1-17-13-6-4-12(5-7-13)14(16)8-11-15-9-2-3-10-15/h4-7H,2-3,9-10H2,1H3
InChIKeyXSHMXHXSPBHAJQ-UHFFFAOYSA-N
XLogP1.93
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.28
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(4-methoxyphenyl)-3-(4-methylpiperazin-1-yl)prop-2-yn-1-one
CID 116825869
(4-methoxyphenyl)-pyrrolidin-1-yl(111C)methanone
CID 10976580
4-hydroxy-1-(4-methoxyphenyl)-4-methylpent-2-yn-1-one
CID 12722577
3-pyrrolidin-1-yl-1-(2,4,5-trimethylphenyl)prop-2-yn-1-one
CID 116825640
(E)-1-(4-methoxyphenyl)-5-phenylpent-4-en-2-yn-1-one
CID 102363775
1-[4-(4-methoxyphenyl)buta-1,3-diynyl]piperidine
CID 15716418
3-morpholin-4-yl-1-naphthalen-2-ylprop-2-yn-1-one
CID 116825850
3-(4-methoxyphenyl)-1-phenyl(213C)prop-2-yn-1-one
CID 101128988
2-(1,3-dimethyl-1,3-diazinan-2-ylidene)-1-(4-methoxyphenyl)ethanone
CID 10682780
1-(4-methoxyphenyl)-2-piperidin-1-ylpropan-1-one
CID 43227136
(E)-3-(4-methoxyphenyl)-1-pyrrolidin-1-ylprop-2-en-1-one
CID 773630
(4-methoxyphenyl)-[4-(piperidine-1-carbonyl)piperazin-1-yl]methanone
CID 18152974

Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxyphenyl)-3-pyrrolidin-1-ylprop-2-yn-1-one?
The IUPAC name of 1-(4-methoxyphenyl)-3-pyrrolidin-1-ylprop-2-yn-1-one (CID 116825595) is 1-(4-methoxyphenyl)-3-pyrrolidin-1-ylprop-2-yn-1-one.
What is the SMILES notation for 1-(4-methoxyphenyl)-3-pyrrolidin-1-ylprop-2-yn-1-one?
The canonical SMILES for 1-(4-methoxyphenyl)-3-pyrrolidin-1-ylprop-2-yn-1-one is COc1ccc(C(=O)C#CN2CCCC2)cc1.
What is the InChIKey of 1-(4-methoxyphenyl)-3-pyrrolidin-1-ylprop-2-yn-1-one?
The InChIKey is XSHMXHXSPBHAJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO2/c1-17-13-6-4-12(5-7-13)14(16)8-11-15-9-2-3-10-15/h4-7H,2-3,9-10H2,1H3.
What are the key properties of 1-(4-methoxyphenyl)-3-pyrrolidin-1-ylprop-2-yn-1-one?
1-(4-methoxyphenyl)-3-pyrrolidin-1-ylprop-2-yn-1-one has a molecular weight of 229.28 g/mol, XLogP of 1.93, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxyphenyl)-3-pyrrolidin-1-ylprop-2-yn-1-one is sourced from PubChem (CID 116825595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).