1-[4-(3,3-dimethylbut-1-ynyl)-4-hydroxypiperidin-1-yl]ethanone

C13H21NO2 — CID 156630164

IUPAC1-[4-(3,3-dimethylbut-1-ynyl)-4-hydroxypiperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(O)(C#CC(C)(C)C)CC1
InChIInChI=1S/C13H21NO2/c1-11(15)14-9-7-13(16,8-10-14)6-5-12(2,3)4/h16H,7-10H2,1-4H3
InChIKeyUENZWAGLBQNFJQ-UHFFFAOYSA-N
MW223.32 g/mol
LogP1.41
Rot. Bonds

About 1-[4-(3,3-dimethylbut-1-ynyl)-4-hydroxypiperidin-1-yl]ethanone

1-[4-(3,3-dimethylbut-1-ynyl)-4-hydroxypiperidin-1-yl]ethanone (PubChem CID 156630164) has the molecular formula C13H21NO2 and a molecular weight of 223.32 g/mol. Its IUPAC name is 1-[4-(3,3-dimethylbut-1-ynyl)-4-hydroxypiperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-(3,3-dimethylbut-1-ynyl)-4-hydroxypiperidin-1-yl]ethanone
PubChem CID156630164
Molecular FormulaC13H21NO2
Molecular Weight223.32 g/mol
Exact Mass223.16
IUPAC Name1-[4-(3,3-dimethylbut-1-ynyl)-4-hydroxypiperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(O)(C#CC(C)(C)C)CC1
InChIInChI=1S/C13H21NO2/c1-11(15)14-9-7-13(16,8-10-14)6-5-12(2,3)4/h16H,7-10H2,1-4H3
InChIKeyUENZWAGLBQNFJQ-UHFFFAOYSA-N
XLogP1.41
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.32
LogP ≤ 51.41
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

tert-butyl 4-(3,3-dimethylbut-1-ynyl)-4-hydroxypiperidine-1-carboxylate;4-(3,3-dimethylbut-1-ynyl)piperidin-4-ol
CID 170609123
1-(1-acetyl-4-hydroxypiperidin-4-yl)ethanone
CID 15117211
1-[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]ethanone
CID 118219117
1-(3,3-dimethylbut-1-ynyl)cyclobutan-1-ol;2-(3,3-dimethylbut-1-ynyl)spiro[3.3]heptan-2-ol
CID 158679716
1-(4-tert-butylpiperazin-1-yl)ethanone
CID 20580594
1-acetyl-3-hydroxypyrrolidine-3-carboxylic acid
CID 82411727
tert-butyl 4-hydroxy-4-(2-trimethylsilylethynyl)piperidine-1-carboxylate;cobalt;formaldehyde
CID 173291389
1-[4-hydroxy-4-(2-hydroxyethyl)piperidin-1-yl]ethanone
CID 123601967
1-(4,4-dimethylpiperidin-1-yl)ethanone;propane
CID 166079085
1-[4,4-bis(hydroxymethyl)piperidin-1-yl]ethanone
CID 165440310
1-[4-hydroxy-4-[(propan-2-ylamino)methyl]piperidin-1-yl]ethanone
CID 39243445
1-[4-ethyl-4-(trifluoromethyl)piperidin-1-yl]ethanone
CID 126758683

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3,3-dimethylbut-1-ynyl)-4-hydroxypiperidin-1-yl]ethanone?
The IUPAC name of 1-[4-(3,3-dimethylbut-1-ynyl)-4-hydroxypiperidin-1-yl]ethanone (CID 156630164) is 1-[4-(3,3-dimethylbut-1-ynyl)-4-hydroxypiperidin-1-yl]ethanone.
What is the SMILES notation for 1-[4-(3,3-dimethylbut-1-ynyl)-4-hydroxypiperidin-1-yl]ethanone?
The canonical SMILES for 1-[4-(3,3-dimethylbut-1-ynyl)-4-hydroxypiperidin-1-yl]ethanone is CC(=O)N1CCC(O)(C#CC(C)(C)C)CC1.
What is the InChIKey of 1-[4-(3,3-dimethylbut-1-ynyl)-4-hydroxypiperidin-1-yl]ethanone?
The InChIKey is UENZWAGLBQNFJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO2/c1-11(15)14-9-7-13(16,8-10-14)6-5-12(2,3)4/h16H,7-10H2,1-4H3.
What are the key properties of 1-[4-(3,3-dimethylbut-1-ynyl)-4-hydroxypiperidin-1-yl]ethanone?
1-[4-(3,3-dimethylbut-1-ynyl)-4-hydroxypiperidin-1-yl]ethanone has a molecular weight of 223.32 g/mol, XLogP of 1.41, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3,3-dimethylbut-1-ynyl)-4-hydroxypiperidin-1-yl]ethanone is sourced from PubChem (CID 156630164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).