1-[[2-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]methyl]-4-propylpyrrolidin-2-one

C17H20FNO2 — CID 104512526

IUPAC1-[[2-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]methyl]-4-propylpyrrolidin-2-one
SMILESCCCC1CC(=O)N(Cc2ccc(C#CCO)cc2F)C1
InChIInChI=1S/C17H20FNO2/c1-2-4-14-10-17(21)19(11-14)12-15-7-6-13(5-3-8-20)9-16(15)18/h6-7,9,14,20H,2,4,8,10-12H2,1H3
InChIKeyURTJOZRBMXEAGF-UHFFFAOYSA-N
MW289.35 g/mol
LogP2.32
Rot. Bonds4

About 1-[[2-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]methyl]-4-propylpyrrolidin-2-one

1-[[2-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]methyl]-4-propylpyrrolidin-2-one (PubChem CID 104512526) has the molecular formula C17H20FNO2 and a molecular weight of 289.35 g/mol. Its IUPAC name is 1-[[2-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]methyl]-4-propylpyrrolidin-2-one.

Molecular Properties

Compound Name1-[[2-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]methyl]-4-propylpyrrolidin-2-one
PubChem CID104512526
Molecular FormulaC17H20FNO2
Molecular Weight289.35 g/mol
Exact Mass289.15
IUPAC Name1-[[2-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]methyl]-4-propylpyrrolidin-2-one
SMILESCCCC1CC(=O)N(Cc2ccc(C#CCO)cc2F)C1
InChIInChI=1S/C17H20FNO2/c1-2-4-14-10-17(21)19(11-14)12-15-7-6-13(5-3-8-20)9-16(15)18/h6-7,9,14,20H,2,4,8,10-12H2,1H3
InChIKeyURTJOZRBMXEAGF-UHFFFAOYSA-N
XLogP2.32
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.35
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-fluoro-4-[(2-oxo-4-propylpyrrolidin-1-yl)methyl]benzonitrile
CID 104511806
1-[[2-(3-aminoprop-1-ynyl)-4-fluorophenyl]methyl]-4-propylpyrrolidin-2-one
CID 104512489
3-methyl-4-[(2-oxo-4-propylpyrrolidin-1-yl)methyl]benzonitrile
CID 114481439
3-[3-fluoro-4-[(2-propylpiperidin-1-yl)methyl]phenyl]prop-2-yn-1-ol
CID 83044307
1-[(2-amino-5-fluorophenyl)methyl]-4-propylpyrrolidin-2-one
CID 104510823
4-[[2-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]methyl]morpholin-3-one
CID 79468264
4-[[2-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]methyl]-3-methylpiperazin-2-one
CID 63606327
2-[[2-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]methyl]isoindole-1,3-dione
CID 131152359
3-[4-[(3,5-diethylpyrazol-1-yl)methyl]-3-fluorophenyl]prop-2-yn-1-ol
CID 82698861
3-[[2-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]methyl]-4,5-dimethyl-1,3-thiazol-2-one
CID 63310494
1-[[2-fluoro-5-(3-hydroxyprop-1-ynyl)phenyl]methyl]pyrrolidin-2-one
CID 54971278
3-[[2-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]methyl]-1,3-thiazol-2-one
CID 63312367

Frequently Asked Questions

What is the IUPAC name of 1-[[2-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]methyl]-4-propylpyrrolidin-2-one?
The IUPAC name of 1-[[2-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]methyl]-4-propylpyrrolidin-2-one (CID 104512526) is 1-[[2-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]methyl]-4-propylpyrrolidin-2-one.
What is the SMILES notation for 1-[[2-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]methyl]-4-propylpyrrolidin-2-one?
The canonical SMILES for 1-[[2-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]methyl]-4-propylpyrrolidin-2-one is CCCC1CC(=O)N(Cc2ccc(C#CCO)cc2F)C1.
What is the InChIKey of 1-[[2-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]methyl]-4-propylpyrrolidin-2-one?
The InChIKey is URTJOZRBMXEAGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20FNO2/c1-2-4-14-10-17(21)19(11-14)12-15-7-6-13(5-3-8-20)9-16(15)18/h6-7,9,14,20H,2,4,8,10-12H2,1H3.
What are the key properties of 1-[[2-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]methyl]-4-propylpyrrolidin-2-one?
1-[[2-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]methyl]-4-propylpyrrolidin-2-one has a molecular weight of 289.35 g/mol, XLogP of 2.32, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]methyl]-4-propylpyrrolidin-2-one is sourced from PubChem (CID 104512526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).