1-hydroxy-3,3-dimethyl-1-(1-methylpiperidin-4-yl)butan-2-one

C12H23NO2 — CID 116835959

IUPAC1-hydroxy-3,3-dimethyl-1-(1-methylpiperidin-4-yl)butan-2-one
SMILESCN1CCC(C(O)C(=O)C(C)(C)C)CC1
InChIInChI=1S/C12H23NO2/c1-12(2,3)11(15)10(14)9-5-7-13(4)8-6-9/h9-10,14H,5-8H2,1-4H3
InChIKeyMALIQOIDYWABIP-UHFFFAOYSA-N
MW213.32 g/mol
LogP1.30
Rot. Bonds2

About 1-hydroxy-3,3-dimethyl-1-(1-methylpiperidin-4-yl)butan-2-one

1-hydroxy-3,3-dimethyl-1-(1-methylpiperidin-4-yl)butan-2-one (PubChem CID 116835959) has the molecular formula C12H23NO2 and a molecular weight of 213.32 g/mol. Its IUPAC name is 1-hydroxy-3,3-dimethyl-1-(1-methylpiperidin-4-yl)butan-2-one.

Molecular Properties

Compound Name1-hydroxy-3,3-dimethyl-1-(1-methylpiperidin-4-yl)butan-2-one
PubChem CID116835959
Molecular FormulaC12H23NO2
Molecular Weight213.32 g/mol
Exact Mass213.17
IUPAC Name1-hydroxy-3,3-dimethyl-1-(1-methylpiperidin-4-yl)butan-2-one
SMILESCN1CCC(C(O)C(=O)C(C)(C)C)CC1
InChIInChI=1S/C12H23NO2/c1-12(2,3)11(15)10(14)9-5-7-13(4)8-6-9/h9-10,14H,5-8H2,1-4H3
InChIKeyMALIQOIDYWABIP-UHFFFAOYSA-N
XLogP1.30
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.32
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(1-methylpiperidin-4-yl)methanediol
CID 21366498
3,3-dimethyl-2-(1-methylpiperidin-4-yl)butanoic acid
CID 116825069
ethyl 3-hydroxy-3-(1-methylpiperidin-4-yl)propanoate
CID 12535231
4-hydroxy-3-(1-methylpiperidin-4-yl)pentan-2-one
CID 59926372
(1S)-1-(1-methylpiperidin-4-yl)ethane-1,2-diol
CID 143640316
4-amino-3,3-dimethyl-4-(1-methylpiperidin-4-yl)butanoic acid
CID 116938352
1-methyl-4-[(3S)-2,2,4-trimethylpentan-3-yl]piperidine
CID 139460422
2-hydroxy-2-(1-methylpiperidin-4-yl)-N-(1,2-oxazol-3-yl)acetamide;hydrobromide
CID 173063810
3-fluoro-3-(1-methylpiperidin-4-yl)propanoic acid
CID 83856314
3,3-dimethyl-4-(methylamino)-4-(1-methylpiperidin-4-yl)butanoic acid
CID 116953587
1-(1-methylpiperidin-4-yl)-2-sulfanylethanol
CID 117238993
3-amino-2-methyl-3-(1-methylpiperidin-4-yl)propanoic acid
CID 116938112

Frequently Asked Questions

What is the IUPAC name of 1-hydroxy-3,3-dimethyl-1-(1-methylpiperidin-4-yl)butan-2-one?
The IUPAC name of 1-hydroxy-3,3-dimethyl-1-(1-methylpiperidin-4-yl)butan-2-one (CID 116835959) is 1-hydroxy-3,3-dimethyl-1-(1-methylpiperidin-4-yl)butan-2-one.
What is the SMILES notation for 1-hydroxy-3,3-dimethyl-1-(1-methylpiperidin-4-yl)butan-2-one?
The canonical SMILES for 1-hydroxy-3,3-dimethyl-1-(1-methylpiperidin-4-yl)butan-2-one is CN1CCC(C(O)C(=O)C(C)(C)C)CC1.
What is the InChIKey of 1-hydroxy-3,3-dimethyl-1-(1-methylpiperidin-4-yl)butan-2-one?
The InChIKey is MALIQOIDYWABIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO2/c1-12(2,3)11(15)10(14)9-5-7-13(4)8-6-9/h9-10,14H,5-8H2,1-4H3.
What are the key properties of 1-hydroxy-3,3-dimethyl-1-(1-methylpiperidin-4-yl)butan-2-one?
1-hydroxy-3,3-dimethyl-1-(1-methylpiperidin-4-yl)butan-2-one has a molecular weight of 213.32 g/mol, XLogP of 1.30, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxy-3,3-dimethyl-1-(1-methylpiperidin-4-yl)butan-2-one is sourced from PubChem (CID 116835959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).