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

C14H14FNO2 — CID 54969749

IUPAC1-[[4-fluoro-3-(3-hydroxyprop-1-ynyl)phenyl]methyl]pyrrolidin-2-one
SMILESO=C1CCCN1Cc1ccc(F)c(C#CCO)c1
InChIInChI=1S/C14H14FNO2/c15-13-6-5-11(9-12(13)3-2-8-17)10-16-7-1-4-14(16)18/h5-6,9,17H,1,4,7-8,10H2
InChIKeyZLXCQCODFBTKDV-UHFFFAOYSA-N
MW247.27 g/mol
LogP1.29
Rot. Bonds2

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

1-[[4-fluoro-3-(3-hydroxyprop-1-ynyl)phenyl]methyl]pyrrolidin-2-one (PubChem CID 54969749) has the molecular formula C14H14FNO2 and a molecular weight of 247.27 g/mol. Its IUPAC name is 1-[[4-fluoro-3-(3-hydroxyprop-1-ynyl)phenyl]methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[[4-fluoro-3-(3-hydroxyprop-1-ynyl)phenyl]methyl]pyrrolidin-2-one
PubChem CID54969749
Molecular FormulaC14H14FNO2
Molecular Weight247.27 g/mol
Exact Mass247.10
IUPAC Name1-[[4-fluoro-3-(3-hydroxyprop-1-ynyl)phenyl]methyl]pyrrolidin-2-one
SMILESO=C1CCCN1Cc1ccc(F)c(C#CCO)c1
InChIInChI=1S/C14H14FNO2/c15-13-6-5-11(9-12(13)3-2-8-17)10-16-7-1-4-14(16)18/h5-6,9,17H,1,4,7-8,10H2
InChIKeyZLXCQCODFBTKDV-UHFFFAOYSA-N
XLogP1.29
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.27
LogP ≤ 51.29
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

1-[[3-(3-aminoprop-1-ynyl)-4-fluorophenyl]methyl]pyrrolidin-2-one
CID 54970102
1-[[2-fluoro-5-(3-hydroxyprop-1-ynyl)phenyl]methyl]pyrrolidin-2-one
CID 54971278
1-[[3-(3-hydroxyprop-1-ynyl)phenyl]methyl]pyrrolidin-2-one
CID 55031427
4-[[4-fluoro-3-(3-hydroxyprop-1-ynyl)phenyl]methyl]piperazine-2,6-dione
CID 66084809
2-fluoro-4-[(2-oxopiperidin-1-yl)methyl]benzoic acid
CID 106698788
1-[[3-(aminomethyl)-4-fluorophenyl]methyl]azepan-2-one
CID 114012007
2-[[4-fluoro-3-(3-hydroxyprop-1-ynyl)phenyl]methyl]-6-methylpyridazin-3-one
CID 62924245
8-[[4-fluoro-3-(3-hydroxyprop-1-ynyl)phenyl]methyl]-8-azabicyclo[3.2.1]octan-3-ol
CID 63768752
methyl 2-fluoro-4-[(2-oxopiperidin-1-yl)methyl]benzoate
CID 106698789
3-[5-[(2-ethylazepan-1-yl)methyl]-2-fluorophenyl]prop-2-yn-1-ol
CID 104691429
1-[[4-fluoro-3-(3-hydroxyprop-1-ynyl)phenyl]methyl]-4-methylpyridin-2-one
CID 62963417
methyl 2-fluoro-4-[(2-oxoazepan-1-yl)methyl]benzoate
CID 106698768

Frequently Asked Questions

What is the IUPAC name of 1-[[4-fluoro-3-(3-hydroxyprop-1-ynyl)phenyl]methyl]pyrrolidin-2-one?
The IUPAC name of 1-[[4-fluoro-3-(3-hydroxyprop-1-ynyl)phenyl]methyl]pyrrolidin-2-one (CID 54969749) is 1-[[4-fluoro-3-(3-hydroxyprop-1-ynyl)phenyl]methyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[[4-fluoro-3-(3-hydroxyprop-1-ynyl)phenyl]methyl]pyrrolidin-2-one?
The canonical SMILES for 1-[[4-fluoro-3-(3-hydroxyprop-1-ynyl)phenyl]methyl]pyrrolidin-2-one is O=C1CCCN1Cc1ccc(F)c(C#CCO)c1.
What is the InChIKey of 1-[[4-fluoro-3-(3-hydroxyprop-1-ynyl)phenyl]methyl]pyrrolidin-2-one?
The InChIKey is ZLXCQCODFBTKDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14FNO2/c15-13-6-5-11(9-12(13)3-2-8-17)10-16-7-1-4-14(16)18/h5-6,9,17H,1,4,7-8,10H2.
What are the key properties of 1-[[4-fluoro-3-(3-hydroxyprop-1-ynyl)phenyl]methyl]pyrrolidin-2-one?
1-[[4-fluoro-3-(3-hydroxyprop-1-ynyl)phenyl]methyl]pyrrolidin-2-one has a molecular weight of 247.27 g/mol, XLogP of 1.29, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-fluoro-3-(3-hydroxyprop-1-ynyl)phenyl]methyl]pyrrolidin-2-one is sourced from PubChem (CID 54969749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).