[(2S,6R)-2,6-dimethylpiperidin-1-yl]-[3-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]methanone

C17H20FNO2 — CID 104968273

IUPAC[(2S,6R)-2,6-dimethylpiperidin-1-yl]-[3-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]methanone
SMILESC[C@@H]1CCC[C@H](C)N1C(=O)c1ccc(C#CCO)c(F)c1
InChIInChI=1S/C17H20FNO2/c1-12-5-3-6-13(2)19(12)17(21)15-9-8-14(7-4-10-20)16(18)11-15/h8-9,11-13,20H,3,5-6,10H2,1-2H3/t12-,13+
InChIKeyOOQCTIZGOMPAOA-BETUJISGSA-N
MW289.35 g/mol
LogP2.57
Rot. Bonds1

About [(2S,6R)-2,6-dimethylpiperidin-1-yl]-[3-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]methanone

[(2S,6R)-2,6-dimethylpiperidin-1-yl]-[3-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]methanone (PubChem CID 104968273) has the molecular formula C17H20FNO2 and a molecular weight of 289.35 g/mol. Its IUPAC name is [(2S,6R)-2,6-dimethylpiperidin-1-yl]-[3-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]methanone.

Molecular Properties

Compound Name[(2S,6R)-2,6-dimethylpiperidin-1-yl]-[3-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]methanone
PubChem CID104968273
Molecular FormulaC17H20FNO2
Molecular Weight289.35 g/mol
Exact Mass289.15
IUPAC Name[(2S,6R)-2,6-dimethylpiperidin-1-yl]-[3-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]methanone
SMILESC[C@@H]1CCC[C@H](C)N1C(=O)c1ccc(C#CCO)c(F)c1
InChIInChI=1S/C17H20FNO2/c1-12-5-3-6-13(2)19(12)17(21)15-9-8-14(7-4-10-20)16(18)11-15/h8-9,11-13,20H,3,5-6,10H2,1-2H3/t12-,13+
InChIKeyOOQCTIZGOMPAOA-BETUJISGSA-N
XLogP2.57
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
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'}

Analyze [(2S,6R)-2,6-dimethylpiperidin-1-yl]-[3-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]methanone with MolForge

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Related Compounds

[4-(3-aminoprop-1-ynyl)-3-fluorophenyl]-[(2R,6S)-2,6-dimethylpiperidin-1-yl]methanone
CID 104968296
[4-(3-aminoprop-1-ynyl)-3-fluorophenyl]-(2-ethyl-5-methylpyrrolidin-1-yl)methanone
CID 83220835
[3-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methanone
CID 102786921
(2,6-dimethylpiperidin-1-yl)-[2-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]methanone
CID 60816431
N-cyclobutyl-3-fluoro-4-(3-hydroxyprop-1-ynyl)benzamide
CID 62414632
(2,6-dimethylpiperidin-1-yl)-(3-fluoro-4-nitrophenyl)methanone
CID 62682342
[3-(3-aminoprop-1-ynyl)-4-methylphenyl]-[(2S,6R)-2,6-dimethylpiperidin-1-yl]methanone
CID 104968304
3-fluoro-4-(3-hydroxyprop-1-ynyl)benzoic acid
CID 169485195
(2,6-dimethylpiperidin-1-yl)-(4-ethoxy-3-fluorophenyl)methanone
CID 110762234
[4-[(2S,6R)-2,6-dimethylpiperidine-1-carbonyl]phenyl]-[(2R,6R)-2,6-dimethylpiperidin-1-yl]methanone
CID 129377323
(2-ethyl-5-methylpyrrolidin-1-yl)-[3-(3-hydroxyprop-1-ynyl)-4-methylphenyl]methanone
CID 83220481
3-fluoro-4-(3-hydroxyprop-1-ynyl)-N-(3-methylcyclopentyl)benzamide
CID 114550641

Frequently Asked Questions

What is the IUPAC name of [(2S,6R)-2,6-dimethylpiperidin-1-yl]-[3-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]methanone?
The IUPAC name of [(2S,6R)-2,6-dimethylpiperidin-1-yl]-[3-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]methanone (CID 104968273) is [(2S,6R)-2,6-dimethylpiperidin-1-yl]-[3-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]methanone.
What is the SMILES notation for [(2S,6R)-2,6-dimethylpiperidin-1-yl]-[3-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]methanone?
The canonical SMILES for [(2S,6R)-2,6-dimethylpiperidin-1-yl]-[3-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]methanone is C[C@@H]1CCC[C@H](C)N1C(=O)c1ccc(C#CCO)c(F)c1.
What is the InChIKey of [(2S,6R)-2,6-dimethylpiperidin-1-yl]-[3-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]methanone?
The InChIKey is OOQCTIZGOMPAOA-BETUJISGSA-N. The full InChI is InChI=1S/C17H20FNO2/c1-12-5-3-6-13(2)19(12)17(21)15-9-8-14(7-4-10-20)16(18)11-15/h8-9,11-13,20H,3,5-6,10H2,1-2H3/t12-,13+.
What are the key properties of [(2S,6R)-2,6-dimethylpiperidin-1-yl]-[3-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]methanone?
[(2S,6R)-2,6-dimethylpiperidin-1-yl]-[3-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]methanone has a molecular weight of 289.35 g/mol, XLogP of 2.57, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,6R)-2,6-dimethylpiperidin-1-yl]-[3-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]methanone is sourced from PubChem (CID 104968273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).