1-(5-methyl-2-prop-2-enoxyphenyl)-3-pyrrolidin-1-ylpropan-1-one

C17H23NO2 — CID 82052110

IUPAC1-(5-methyl-2-prop-2-enoxyphenyl)-3-pyrrolidin-1-ylpropan-1-one
SMILESC=CCOc1ccc(C)cc1C(=O)CCN1CCCC1
InChIInChI=1S/C17H23NO2/c1-3-12-20-17-7-6-14(2)13-15(17)16(19)8-11-18-9-4-5-10-18/h3,6-7,13H,1,4-5,8-12H2,2H3
InChIKeyFYKHNWLVZBMROK-UHFFFAOYSA-N
MW273.38 g/mol
LogP3.23
Rot. Bonds7

About 1-(5-methyl-2-prop-2-enoxyphenyl)-3-pyrrolidin-1-ylpropan-1-one

1-(5-methyl-2-prop-2-enoxyphenyl)-3-pyrrolidin-1-ylpropan-1-one (PubChem CID 82052110) has the molecular formula C17H23NO2 and a molecular weight of 273.38 g/mol. Its IUPAC name is 1-(5-methyl-2-prop-2-enoxyphenyl)-3-pyrrolidin-1-ylpropan-1-one.

Molecular Properties

Compound Name1-(5-methyl-2-prop-2-enoxyphenyl)-3-pyrrolidin-1-ylpropan-1-one
PubChem CID82052110
Molecular FormulaC17H23NO2
Molecular Weight273.38 g/mol
Exact Mass273.17
IUPAC Name1-(5-methyl-2-prop-2-enoxyphenyl)-3-pyrrolidin-1-ylpropan-1-one
SMILESC=CCOc1ccc(C)cc1C(=O)CCN1CCCC1
InChIInChI=1S/C17H23NO2/c1-3-12-20-17-7-6-14(2)13-15(17)16(19)8-11-18-9-4-5-10-18/h3,6-7,13H,1,4-5,8-12H2,2H3
InChIKeyFYKHNWLVZBMROK-UHFFFAOYSA-N
XLogP3.23
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.38
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(4-methylpiperazin-1-yl)-1-(5-methyl-2-prop-2-enoxyphenyl)ethanone
CID 93192801
1-(2,5-dimethylphenyl)-3-pyrrolidin-1-ylpropan-1-one
CID 82050255
3-(1,4-diazepan-1-yl)-1-(2-ethoxy-5-methylphenyl)propan-1-one
CID 82136479
1-(2-chloro-5-methylphenyl)-3-pyrrolidin-1-ylpropan-1-one
CID 82050177
2-(2,6-dimethylmorpholin-4-yl)-1-(5-methyl-2-prop-2-enoxyphenyl)ethanone
CID 82052122
1-(5-chloro-2-ethoxyphenyl)-3-pyrrolidin-1-ylpropan-1-one
CID 82051123
1-(5-methyl-2-prop-2-enoxyphenyl)-2-propylsulfanylethanone
CID 82052126
1-[2-(4-methyl-2-prop-2-enylphenoxy)ethyl]pyrrolidine;oxalic acid
CID 2924381
4-methyl-2-prop-2-enoxybenzoic acid
CID 23510388
1-(2-ethoxyphenyl)-3-piperidin-1-ylpropan-1-one
CID 58514237
1-(2-fluoro-4-methylphenyl)-4-pyrrolidin-1-ylbutan-1-one
CID 58514896
1-(4-methylphenyl)-3-pyrrolidin-1-ylpropan-1-one;hydrochloride
CID 3024978

Frequently Asked Questions

What is the IUPAC name of 1-(5-methyl-2-prop-2-enoxyphenyl)-3-pyrrolidin-1-ylpropan-1-one?
The IUPAC name of 1-(5-methyl-2-prop-2-enoxyphenyl)-3-pyrrolidin-1-ylpropan-1-one (CID 82052110) is 1-(5-methyl-2-prop-2-enoxyphenyl)-3-pyrrolidin-1-ylpropan-1-one.
What is the SMILES notation for 1-(5-methyl-2-prop-2-enoxyphenyl)-3-pyrrolidin-1-ylpropan-1-one?
The canonical SMILES for 1-(5-methyl-2-prop-2-enoxyphenyl)-3-pyrrolidin-1-ylpropan-1-one is C=CCOc1ccc(C)cc1C(=O)CCN1CCCC1.
What is the InChIKey of 1-(5-methyl-2-prop-2-enoxyphenyl)-3-pyrrolidin-1-ylpropan-1-one?
The InChIKey is FYKHNWLVZBMROK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO2/c1-3-12-20-17-7-6-14(2)13-15(17)16(19)8-11-18-9-4-5-10-18/h3,6-7,13H,1,4-5,8-12H2,2H3.
What are the key properties of 1-(5-methyl-2-prop-2-enoxyphenyl)-3-pyrrolidin-1-ylpropan-1-one?
1-(5-methyl-2-prop-2-enoxyphenyl)-3-pyrrolidin-1-ylpropan-1-one has a molecular weight of 273.38 g/mol, XLogP of 3.23, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-methyl-2-prop-2-enoxyphenyl)-3-pyrrolidin-1-ylpropan-1-one is sourced from PubChem (CID 82052110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).