(3,4-dimethylpyrrolidin-1-yl)-[2-fluoro-5-(4-hydroxybut-1-ynyl)phenyl]methanone

C17H20FNO2 — CID 79179163

IUPAC(3,4-dimethylpyrrolidin-1-yl)-[2-fluoro-5-(4-hydroxybut-1-ynyl)phenyl]methanone
SMILESCC1CN(C(=O)c2cc(C#CCCO)ccc2F)CC1C
InChIInChI=1S/C17H20FNO2/c1-12-10-19(11-13(12)2)17(21)15-9-14(5-3-4-8-20)6-7-16(15)18/h6-7,9,12-13,20H,4,8,10-11H2,1-2H3
InChIKeyOXXOQNKWOTVEGJ-UHFFFAOYSA-N
MW289.35 g/mol
LogP2.29
Rot. Bonds2

About (3,4-dimethylpyrrolidin-1-yl)-[2-fluoro-5-(4-hydroxybut-1-ynyl)phenyl]methanone

(3,4-dimethylpyrrolidin-1-yl)-[2-fluoro-5-(4-hydroxybut-1-ynyl)phenyl]methanone (PubChem CID 79179163) has the molecular formula C17H20FNO2 and a molecular weight of 289.35 g/mol. Its IUPAC name is (3,4-dimethylpyrrolidin-1-yl)-[2-fluoro-5-(4-hydroxybut-1-ynyl)phenyl]methanone.

Molecular Properties

Compound Name(3,4-dimethylpyrrolidin-1-yl)-[2-fluoro-5-(4-hydroxybut-1-ynyl)phenyl]methanone
PubChem CID79179163
Molecular FormulaC17H20FNO2
Molecular Weight289.35 g/mol
Exact Mass289.15
IUPAC Name(3,4-dimethylpyrrolidin-1-yl)-[2-fluoro-5-(4-hydroxybut-1-ynyl)phenyl]methanone
SMILESCC1CN(C(=O)c2cc(C#CCCO)ccc2F)CC1C
InChIInChI=1S/C17H20FNO2/c1-12-10-19(11-13(12)2)17(21)15-9-14(5-3-4-8-20)6-7-16(15)18/h6-7,9,12-13,20H,4,8,10-11H2,1-2H3
InChIKeyOXXOQNKWOTVEGJ-UHFFFAOYSA-N
XLogP2.29
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 ≤ 52.29
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

(3,5-dimethylpiperidin-1-yl)-[2-fluoro-5-(3-hydroxyprop-1-ynyl)phenyl]methanone
CID 60816434
[5-(3-aminoprop-1-ynyl)-2-fluorophenyl]-[(2R,6S)-2,6-dimethylmorpholin-4-yl]methanone
CID 104959899
[2-fluoro-5-(3-hydroxyprop-1-ynyl)phenyl]-(3-methylpyrrolidin-1-yl)methanone
CID 61224486
[5-(3-aminoprop-1-ynyl)-2-fluorophenyl]-(4-methylpiperidin-1-yl)methanone
CID 60820959
(5-amino-2-fluorophenyl)-(3,4-dimethylpyrrolidin-1-yl)methanone
CID 79188191
2-fluoro-5-(4-hydroxybut-1-ynyl)-N-pentan-3-ylbenzamide
CID 60815505
(4-ethylpiperazin-1-yl)-[2-fluoro-5-(3-hydroxyprop-1-ynyl)phenyl]methanone
CID 60817559
2-fluoro-5-(4-hydroxybut-1-ynyl)-N-(oxan-4-yl)benzamide
CID 60820882
[5-(3-aminoprop-1-ynyl)-2-fluorophenyl]-[3-(2-hydroxyethyl)pyrrolidin-1-yl]methanone
CID 114799388
[5-(4-hydroxybut-1-ynyl)-2-methylphenyl]-piperidin-1-ylmethanone
CID 65311129
[2-fluoro-4-(4-hydroxybut-1-ynyl)phenyl]-(2-methylpyrrolidin-1-yl)methanone
CID 60974766
(2,3-dimethylpiperidin-1-yl)-[2-fluoro-5-(3-hydroxyprop-1-ynyl)phenyl]methanone
CID 62124180

Frequently Asked Questions

What is the IUPAC name of (3,4-dimethylpyrrolidin-1-yl)-[2-fluoro-5-(4-hydroxybut-1-ynyl)phenyl]methanone?
The IUPAC name of (3,4-dimethylpyrrolidin-1-yl)-[2-fluoro-5-(4-hydroxybut-1-ynyl)phenyl]methanone (CID 79179163) is (3,4-dimethylpyrrolidin-1-yl)-[2-fluoro-5-(4-hydroxybut-1-ynyl)phenyl]methanone.
What is the SMILES notation for (3,4-dimethylpyrrolidin-1-yl)-[2-fluoro-5-(4-hydroxybut-1-ynyl)phenyl]methanone?
The canonical SMILES for (3,4-dimethylpyrrolidin-1-yl)-[2-fluoro-5-(4-hydroxybut-1-ynyl)phenyl]methanone is CC1CN(C(=O)c2cc(C#CCCO)ccc2F)CC1C.
What is the InChIKey of (3,4-dimethylpyrrolidin-1-yl)-[2-fluoro-5-(4-hydroxybut-1-ynyl)phenyl]methanone?
The InChIKey is OXXOQNKWOTVEGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20FNO2/c1-12-10-19(11-13(12)2)17(21)15-9-14(5-3-4-8-20)6-7-16(15)18/h6-7,9,12-13,20H,4,8,10-11H2,1-2H3.
What are the key properties of (3,4-dimethylpyrrolidin-1-yl)-[2-fluoro-5-(4-hydroxybut-1-ynyl)phenyl]methanone?
(3,4-dimethylpyrrolidin-1-yl)-[2-fluoro-5-(4-hydroxybut-1-ynyl)phenyl]methanone has a molecular weight of 289.35 g/mol, XLogP of 2.29, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dimethylpyrrolidin-1-yl)-[2-fluoro-5-(4-hydroxybut-1-ynyl)phenyl]methanone is sourced from PubChem (CID 79179163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).