1-(4-methylphenyl)-2-pyrrolidin-1-ylpent-4-yn-1-one

C16H19NO — CID 11521964

IUPAC1-(4-methylphenyl)-2-pyrrolidin-1-ylpent-4-yn-1-one
SMILESC#CCC(C(=O)c1ccc(C)cc1)N1CCCC1
InChIInChI=1S/C16H19NO/c1-3-6-15(17-11-4-5-12-17)16(18)14-9-7-13(2)8-10-14/h1,7-10,15H,4-6,11-12H2,2H3
InChIKeyRRFLDGUEDAERPR-UHFFFAOYSA-N
MW241.33 g/mol
LogP2.67
Rot. Bonds4

About 1-(4-methylphenyl)-2-pyrrolidin-1-ylpent-4-yn-1-one

1-(4-methylphenyl)-2-pyrrolidin-1-ylpent-4-yn-1-one (PubChem CID 11521964) has the molecular formula C16H19NO and a molecular weight of 241.33 g/mol. Its IUPAC name is 1-(4-methylphenyl)-2-pyrrolidin-1-ylpent-4-yn-1-one.

Molecular Properties

Compound Name1-(4-methylphenyl)-2-pyrrolidin-1-ylpent-4-yn-1-one
PubChem CID11521964
Molecular FormulaC16H19NO
Molecular Weight241.33 g/mol
Exact Mass241.15
IUPAC Name1-(4-methylphenyl)-2-pyrrolidin-1-ylpent-4-yn-1-one
SMILESC#CCC(C(=O)c1ccc(C)cc1)N1CCCC1
InChIInChI=1S/C16H19NO/c1-3-6-15(17-11-4-5-12-17)16(18)14-9-7-13(2)8-10-14/h1,7-10,15H,4-6,11-12H2,2H3
InChIKeyRRFLDGUEDAERPR-UHFFFAOYSA-N
XLogP2.67
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.33
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2S)-3-(5-acetyl-2-methoxyphenyl)-1-(4-methylphenyl)-2-pyrrolidin-1-ylpropan-1-one
CID 2456410
4-(2-pyrrolidin-1-ylpentanoyl)benzonitrile
CID 11550626
1-(4-prop-1-ynylphenyl)-2-pyrrolidin-1-ylpentan-1-one
CID 11594677
(2S)-1-phenyl-2-pyrrolidin-1-ylpentan-1-one
CID 86310958
1-(4-bromophenyl)-2-pyrrolidin-1-ylpentan-1-one;hydrochloride
CID 11515769
1-(4-iodophenyl)-2-pyrrolidin-1-ylpentan-1-one;4-methyl-1-(4-methylphenyl)-2-pyrrolidin-1-ylpentan-1-one;1-(4-prop-1-ynylphenyl)-2-pyrrolidin-1-ylpentan-1-one
CID 161440501
ethyl 4-(2-pyrrolidin-1-ylhexanoyl)benzoate
CID 6423083
(2R)-1-(4-fluorophenyl)-2-pyrrolidin-1-yloctan-1-one
CID 125181338
1-(4-methylphenyl)-2-(2,2,3,3,4,4,5,5-octadeuteriopyrrolidin-1-yl)butan-1-one;hydrochloride
CID 71750583
carbanide;1-phenyl-2-pyrrolidin-1-ylpentan-1-one;yttrium
CID 147012728
1-(4-methoxyphenyl)-2-pyrrolidin-1-ylheptan-1-one
CID 102144586
(2R)-1-(4-fluorophenyl)-3-phenyl-2-piperidin-1-ylpropan-1-one
CID 2502673

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)-2-pyrrolidin-1-ylpent-4-yn-1-one?
The IUPAC name of 1-(4-methylphenyl)-2-pyrrolidin-1-ylpent-4-yn-1-one (CID 11521964) is 1-(4-methylphenyl)-2-pyrrolidin-1-ylpent-4-yn-1-one.
What is the SMILES notation for 1-(4-methylphenyl)-2-pyrrolidin-1-ylpent-4-yn-1-one?
The canonical SMILES for 1-(4-methylphenyl)-2-pyrrolidin-1-ylpent-4-yn-1-one is C#CCC(C(=O)c1ccc(C)cc1)N1CCCC1.
What is the InChIKey of 1-(4-methylphenyl)-2-pyrrolidin-1-ylpent-4-yn-1-one?
The InChIKey is RRFLDGUEDAERPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO/c1-3-6-15(17-11-4-5-12-17)16(18)14-9-7-13(2)8-10-14/h1,7-10,15H,4-6,11-12H2,2H3.
What are the key properties of 1-(4-methylphenyl)-2-pyrrolidin-1-ylpent-4-yn-1-one?
1-(4-methylphenyl)-2-pyrrolidin-1-ylpent-4-yn-1-one has a molecular weight of 241.33 g/mol, XLogP of 2.67, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)-2-pyrrolidin-1-ylpent-4-yn-1-one is sourced from PubChem (CID 11521964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).