(2-ethyl-5-methylpyrrolidin-1-yl)-[2-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]methanone

C17H20FNO2 — CID 83220602

IUPAC(2-ethyl-5-methylpyrrolidin-1-yl)-[2-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]methanone
SMILESCCC1CCC(C)N1C(=O)c1ccc(C#CCO)cc1F
InChIInChI=1S/C17H20FNO2/c1-3-14-8-6-12(2)19(14)17(21)15-9-7-13(5-4-10-20)11-16(15)18/h7,9,11-12,14,20H,3,6,8,10H2,1-2H3
InChIKeyIMSBKUFVUILMKG-UHFFFAOYSA-N
MW289.35 g/mol
LogP2.57
Rot. Bonds2

About (2-ethyl-5-methylpyrrolidin-1-yl)-[2-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]methanone

(2-ethyl-5-methylpyrrolidin-1-yl)-[2-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]methanone (PubChem CID 83220602) has the molecular formula C17H20FNO2 and a molecular weight of 289.35 g/mol. Its IUPAC name is (2-ethyl-5-methylpyrrolidin-1-yl)-[2-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]methanone.

Molecular Properties

Compound Name(2-ethyl-5-methylpyrrolidin-1-yl)-[2-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]methanone
PubChem CID83220602
Molecular FormulaC17H20FNO2
Molecular Weight289.35 g/mol
Exact Mass289.15
IUPAC Name(2-ethyl-5-methylpyrrolidin-1-yl)-[2-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]methanone
SMILESCCC1CCC(C)N1C(=O)c1ccc(C#CCO)cc1F
InChIInChI=1S/C17H20FNO2/c1-3-14-8-6-12(2)19(14)17(21)15-9-7-13(5-4-10-20)11-16(15)18/h7,9,11-12,14,20H,3,6,8,10H2,1-2H3
InChIKeyIMSBKUFVUILMKG-UHFFFAOYSA-N
XLogP2.57
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.35
LogP ≤ 52.57
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

(2,6-dimethylpiperidin-1-yl)-[2-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]methanone
CID 60816431
[2-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]-(2-methyl-1,4-oxazepan-4-yl)methanone
CID 62966778
(2-ethyl-5-methylpyrrolidin-1-yl)-[3-(3-hydroxyprop-1-ynyl)-4-methylphenyl]methanone
CID 83220481
[4-(3-aminoprop-1-ynyl)-2-fluorophenyl]-(2-ethylpiperidin-1-yl)methanone
CID 60821735
(2,5-difluoro-4-nitrophenyl)-(2-ethyl-5-methylpyrrolidin-1-yl)methanone
CID 115888735
(2-bromo-3-fluorophenyl)-(2-ethyl-5-methylpyrrolidin-1-yl)methanone
CID 83226850
(2-bromo-5-fluorophenyl)-(2-ethyl-5-methylpyrrolidin-1-yl)methanone
CID 83136204
[2-fluoro-4-(4-hydroxybut-1-ynyl)phenyl]-(2-methylpyrrolidin-1-yl)methanone
CID 60974766
2-fluoro-4-(3-hydroxyprop-1-ynyl)-N-propylbenzamide
CID 60816257
[2-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]-(4-methyl-1,4-diazepan-1-yl)methanone
CID 60816117
[2-fluoro-5-(3-hydroxyprop-1-ynyl)phenyl]-(2-methylpyrrolidin-1-yl)methanone
CID 54882876
[2-fluoro-5-(3-hydroxyprop-1-ynyl)phenyl]-(2-methylpiperidin-1-yl)methanone
CID 60815500

Frequently Asked Questions

What is the IUPAC name of (2-ethyl-5-methylpyrrolidin-1-yl)-[2-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]methanone?
The IUPAC name of (2-ethyl-5-methylpyrrolidin-1-yl)-[2-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]methanone (CID 83220602) is (2-ethyl-5-methylpyrrolidin-1-yl)-[2-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]methanone.
What is the SMILES notation for (2-ethyl-5-methylpyrrolidin-1-yl)-[2-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]methanone?
The canonical SMILES for (2-ethyl-5-methylpyrrolidin-1-yl)-[2-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]methanone is CCC1CCC(C)N1C(=O)c1ccc(C#CCO)cc1F.
What is the InChIKey of (2-ethyl-5-methylpyrrolidin-1-yl)-[2-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]methanone?
The InChIKey is IMSBKUFVUILMKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20FNO2/c1-3-14-8-6-12(2)19(14)17(21)15-9-7-13(5-4-10-20)11-16(15)18/h7,9,11-12,14,20H,3,6,8,10H2,1-2H3.
What are the key properties of (2-ethyl-5-methylpyrrolidin-1-yl)-[2-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]methanone?
(2-ethyl-5-methylpyrrolidin-1-yl)-[2-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]methanone has a molecular weight of 289.35 g/mol, XLogP of 2.57, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethyl-5-methylpyrrolidin-1-yl)-[2-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]methanone is sourced from PubChem (CID 83220602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).