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

C14H15NO2 — CID 55031427

IUPAC1-[[3-(3-hydroxyprop-1-ynyl)phenyl]methyl]pyrrolidin-2-one
SMILESO=C1CCCN1Cc1cccc(C#CCO)c1
InChIInChI=1S/C14H15NO2/c16-9-3-6-12-4-1-5-13(10-12)11-15-8-2-7-14(15)17/h1,4-5,10,16H,2,7-9,11H2
InChIKeyWRINXTZZFMJULC-UHFFFAOYSA-N
MW229.28 g/mol
LogP1.15
Rot. Bonds2

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

1-[[3-(3-hydroxyprop-1-ynyl)phenyl]methyl]pyrrolidin-2-one (PubChem CID 55031427) has the molecular formula C14H15NO2 and a molecular weight of 229.28 g/mol. Its IUPAC name is 1-[[3-(3-hydroxyprop-1-ynyl)phenyl]methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[[3-(3-hydroxyprop-1-ynyl)phenyl]methyl]pyrrolidin-2-one
PubChem CID55031427
Molecular FormulaC14H15NO2
Molecular Weight229.28 g/mol
Exact Mass229.11
IUPAC Name1-[[3-(3-hydroxyprop-1-ynyl)phenyl]methyl]pyrrolidin-2-one
SMILESO=C1CCCN1Cc1cccc(C#CCO)c1
InChIInChI=1S/C14H15NO2/c16-9-3-6-12-4-1-5-13(10-12)11-15-8-2-7-14(15)17/h1,4-5,10,16H,2,7-9,11H2
InChIKeyWRINXTZZFMJULC-UHFFFAOYSA-N
XLogP1.15
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.28
LogP ≤ 51.15
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-[[4-fluoro-3-(3-hydroxyprop-1-ynyl)phenyl]methyl]pyrrolidin-2-one
CID 54969749
1-[[2-fluoro-5-(3-hydroxyprop-1-ynyl)phenyl]methyl]pyrrolidin-2-one
CID 54971278
1-[3-[3-(aminomethyl)phenyl]prop-2-ynyl]pyrrolidin-2-one
CID 122242114
1-[[3-(bromomethyl)phenyl]methyl]pyrrolidin-2-one
CID 164596581
1-[(3-bromophenyl)methyl]pyrrolidin-2-one
CID 61414137
4-[[3-(4-hydroxybut-1-ynyl)phenyl]methyl]morpholin-3-one
CID 79469513
1-[3-(3-hydroxyprop-1-ynyl)phenyl]azepane-2,7-dione
CID 60815007
1-[(3-ethylphenyl)methyl]piperidin-2-one
CID 70929088
2-[[3-(3-hydroxyprop-1-ynyl)phenyl]methyl]isoindole-1,3-dione
CID 131128322
1-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-3-[3-(2-phenylethynyl)phenyl]urea
CID 112825436
1-[[3-fluoro-5-(4-hydroxybut-1-ynyl)phenyl]methyl]piperidin-2-one
CID 79710175
1-[[3-(3-hydroxyprop-1-ynyl)phenyl]methyl]-3,4-dimethylpyrrolidine-2,5-dione
CID 79181722

Frequently Asked Questions

What is the IUPAC name of 1-[[3-(3-hydroxyprop-1-ynyl)phenyl]methyl]pyrrolidin-2-one?
The IUPAC name of 1-[[3-(3-hydroxyprop-1-ynyl)phenyl]methyl]pyrrolidin-2-one (CID 55031427) is 1-[[3-(3-hydroxyprop-1-ynyl)phenyl]methyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[[3-(3-hydroxyprop-1-ynyl)phenyl]methyl]pyrrolidin-2-one?
The canonical SMILES for 1-[[3-(3-hydroxyprop-1-ynyl)phenyl]methyl]pyrrolidin-2-one is O=C1CCCN1Cc1cccc(C#CCO)c1.
What is the InChIKey of 1-[[3-(3-hydroxyprop-1-ynyl)phenyl]methyl]pyrrolidin-2-one?
The InChIKey is WRINXTZZFMJULC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO2/c16-9-3-6-12-4-1-5-13(10-12)11-15-8-2-7-14(15)17/h1,4-5,10,16H,2,7-9,11H2.
What are the key properties of 1-[[3-(3-hydroxyprop-1-ynyl)phenyl]methyl]pyrrolidin-2-one?
1-[[3-(3-hydroxyprop-1-ynyl)phenyl]methyl]pyrrolidin-2-one has a molecular weight of 229.28 g/mol, XLogP of 1.15, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(3-hydroxyprop-1-ynyl)phenyl]methyl]pyrrolidin-2-one is sourced from PubChem (CID 55031427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).