[2-fluoro-5-(3-hydroxyprop-1-ynyl)phenyl]-(3-methylpyrrolidin-1-yl)methanone

C15H16FNO2 — CID 61224486

IUPAC[2-fluoro-5-(3-hydroxyprop-1-ynyl)phenyl]-(3-methylpyrrolidin-1-yl)methanone
SMILESCC1CCN(C(=O)c2cc(C#CCO)ccc2F)C1
InChIInChI=1S/C15H16FNO2/c1-11-6-7-17(10-11)15(19)13-9-12(3-2-8-18)4-5-14(13)16/h4-5,9,11,18H,6-8,10H2,1H3
InChIKeyYRYJZSPLYLOSFE-UHFFFAOYSA-N
MW261.30 g/mol
LogP1.65
Rot. Bonds1

About [2-fluoro-5-(3-hydroxyprop-1-ynyl)phenyl]-(3-methylpyrrolidin-1-yl)methanone

[2-fluoro-5-(3-hydroxyprop-1-ynyl)phenyl]-(3-methylpyrrolidin-1-yl)methanone (PubChem CID 61224486) has the molecular formula C15H16FNO2 and a molecular weight of 261.30 g/mol. Its IUPAC name is [2-fluoro-5-(3-hydroxyprop-1-ynyl)phenyl]-(3-methylpyrrolidin-1-yl)methanone.

Molecular Properties

Compound Name[2-fluoro-5-(3-hydroxyprop-1-ynyl)phenyl]-(3-methylpyrrolidin-1-yl)methanone
PubChem CID61224486
Molecular FormulaC15H16FNO2
Molecular Weight261.30 g/mol
Exact Mass261.12
IUPAC Name[2-fluoro-5-(3-hydroxyprop-1-ynyl)phenyl]-(3-methylpyrrolidin-1-yl)methanone
SMILESCC1CCN(C(=O)c2cc(C#CCO)ccc2F)C1
InChIInChI=1S/C15H16FNO2/c1-11-6-7-17(10-11)15(19)13-9-12(3-2-8-18)4-5-14(13)16/h4-5,9,11,18H,6-8,10H2,1H3
InChIKeyYRYJZSPLYLOSFE-UHFFFAOYSA-N
XLogP1.65
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.30
LogP ≤ 51.65
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

(3,5-dimethylpiperidin-1-yl)-[2-fluoro-5-(3-hydroxyprop-1-ynyl)phenyl]methanone
CID 60816434
[5-(3-aminoprop-1-ynyl)-2-fluorophenyl]-(4-methylpiperidin-1-yl)methanone
CID 60820959
(5-chloro-2-fluorophenyl)-(3-methylpyrrolidin-1-yl)methanone
CID 61224266
[2-fluoro-5-(3-hydroxyprop-1-ynyl)phenyl]-(2-methylpiperidin-1-yl)methanone
CID 60815500
[2-fluoro-5-(3-hydroxyprop-1-ynyl)phenyl]-(2-methylpyrrolidin-1-yl)methanone
CID 54882876
(4-ethylpiperazin-1-yl)-[2-fluoro-5-(3-hydroxyprop-1-ynyl)phenyl]methanone
CID 60817559
(2,3-dimethylpiperidin-1-yl)-[2-fluoro-5-(3-hydroxyprop-1-ynyl)phenyl]methanone
CID 62124180
(3,4-dimethylpyrrolidin-1-yl)-[2-fluoro-5-(4-hydroxybut-1-ynyl)phenyl]methanone
CID 79179163
(2-fluoro-5-methylphenyl)-(3-methylpyrrolidin-1-yl)methanone
CID 62512522
[5-(3-hydroxyprop-1-ynyl)-2-methylphenyl]-(4-methylazepan-1-yl)methanone
CID 65311058
(4-hydroxy-3-methylpiperidin-1-yl)-[5-(3-hydroxyprop-1-ynyl)-2-methylphenyl]methanone
CID 114680685
[5-(3-aminoprop-1-ynyl)-2-fluorophenyl]-[3-(2-hydroxyethyl)pyrrolidin-1-yl]methanone
CID 114799388

Frequently Asked Questions

What is the IUPAC name of [2-fluoro-5-(3-hydroxyprop-1-ynyl)phenyl]-(3-methylpyrrolidin-1-yl)methanone?
The IUPAC name of [2-fluoro-5-(3-hydroxyprop-1-ynyl)phenyl]-(3-methylpyrrolidin-1-yl)methanone (CID 61224486) is [2-fluoro-5-(3-hydroxyprop-1-ynyl)phenyl]-(3-methylpyrrolidin-1-yl)methanone.
What is the SMILES notation for [2-fluoro-5-(3-hydroxyprop-1-ynyl)phenyl]-(3-methylpyrrolidin-1-yl)methanone?
The canonical SMILES for [2-fluoro-5-(3-hydroxyprop-1-ynyl)phenyl]-(3-methylpyrrolidin-1-yl)methanone is CC1CCN(C(=O)c2cc(C#CCO)ccc2F)C1.
What is the InChIKey of [2-fluoro-5-(3-hydroxyprop-1-ynyl)phenyl]-(3-methylpyrrolidin-1-yl)methanone?
The InChIKey is YRYJZSPLYLOSFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16FNO2/c1-11-6-7-17(10-11)15(19)13-9-12(3-2-8-18)4-5-14(13)16/h4-5,9,11,18H,6-8,10H2,1H3.
What are the key properties of [2-fluoro-5-(3-hydroxyprop-1-ynyl)phenyl]-(3-methylpyrrolidin-1-yl)methanone?
[2-fluoro-5-(3-hydroxyprop-1-ynyl)phenyl]-(3-methylpyrrolidin-1-yl)methanone has a molecular weight of 261.30 g/mol, XLogP of 1.65, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-fluoro-5-(3-hydroxyprop-1-ynyl)phenyl]-(3-methylpyrrolidin-1-yl)methanone is sourced from PubChem (CID 61224486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).