2,2-diethyl-4-(4-hydroxypiperidin-1-yl)-4-oxobutanoic acid

C13H23NO4 — CID 43437398

IUPAC2,2-diethyl-4-(4-hydroxypiperidin-1-yl)-4-oxobutanoic acid
SMILESCCC(CC)(CC(=O)N1CCC(O)CC1)C(=O)O
InChIInChI=1S/C13H23NO4/c1-3-13(4-2,12(17)18)9-11(16)14-7-5-10(15)6-8-14/h10,15H,3-9H2,1-2H3,(H,17,18)
InChIKeyWXNJTYYVTMHQRF-UHFFFAOYSA-N
MW257.33 g/mol
LogP1.25
Rot. Bonds5

About 2,2-diethyl-4-(4-hydroxypiperidin-1-yl)-4-oxobutanoic acid

2,2-diethyl-4-(4-hydroxypiperidin-1-yl)-4-oxobutanoic acid (PubChem CID 43437398) has the molecular formula C13H23NO4 and a molecular weight of 257.33 g/mol. Its IUPAC name is 2,2-diethyl-4-(4-hydroxypiperidin-1-yl)-4-oxobutanoic acid.

Molecular Properties

Compound Name2,2-diethyl-4-(4-hydroxypiperidin-1-yl)-4-oxobutanoic acid
PubChem CID43437398
Molecular FormulaC13H23NO4
Molecular Weight257.33 g/mol
Exact Mass257.16
IUPAC Name2,2-diethyl-4-(4-hydroxypiperidin-1-yl)-4-oxobutanoic acid
SMILESCCC(CC)(CC(=O)N1CCC(O)CC1)C(=O)O
InChIInChI=1S/C13H23NO4/c1-3-13(4-2,12(17)18)9-11(16)14-7-5-10(15)6-8-14/h10,15H,3-9H2,1-2H3,(H,17,18)
InChIKeyWXNJTYYVTMHQRF-UHFFFAOYSA-N
XLogP1.25
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-(4-carbamoylpiperidin-1-yl)-2,2-diethyl-4-oxobutanoic acid
CID 43437467
2,2-diethyl-4-[4-(methylcarbamoyl)piperidin-1-yl]-4-oxobutanoic acid
CID 43578427
3-ethyl-1-(4-hydroxyazepan-1-yl)-3-methylpentan-1-one
CID 166782894
1-(4-hydroxypiperidin-1-yl)-3-iodo-3-methylbutan-1-one
CID 167278435
4-(4,4-dimethylazepan-1-yl)-2,2-diethyl-4-oxobutanoic acid
CID 65283776
ethane;1-(4-hydroxypiperidin-1-yl)propan-1-one
CID 145216334
4-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]-2,2-diethyl-4-oxobutanoic acid
CID 66056195
2-ethoxy-1-(4-hydroxypiperidin-1-yl)ethanone
CID 43391718
1-(3-hydroxypyrrolidin-1-yl)-3,3-dimethylbutan-1-one
CID 62918429
2-[[(4-aminopiperidine-1-carbonyl)amino]methyl]-2-ethylbutanoic acid
CID 113308752
4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2,2-diethyl-4-oxobutanoic acid
CID 102725623
2-(aminomethyl)-2-ethyl-1-(3-hydroxypyrrolidin-1-yl)butan-1-one
CID 62942263

Frequently Asked Questions

What is the IUPAC name of 2,2-diethyl-4-(4-hydroxypiperidin-1-yl)-4-oxobutanoic acid?
The IUPAC name of 2,2-diethyl-4-(4-hydroxypiperidin-1-yl)-4-oxobutanoic acid (CID 43437398) is 2,2-diethyl-4-(4-hydroxypiperidin-1-yl)-4-oxobutanoic acid.
What is the SMILES notation for 2,2-diethyl-4-(4-hydroxypiperidin-1-yl)-4-oxobutanoic acid?
The canonical SMILES for 2,2-diethyl-4-(4-hydroxypiperidin-1-yl)-4-oxobutanoic acid is CCC(CC)(CC(=O)N1CCC(O)CC1)C(=O)O.
What is the InChIKey of 2,2-diethyl-4-(4-hydroxypiperidin-1-yl)-4-oxobutanoic acid?
The InChIKey is WXNJTYYVTMHQRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO4/c1-3-13(4-2,12(17)18)9-11(16)14-7-5-10(15)6-8-14/h10,15H,3-9H2,1-2H3,(H,17,18).
What are the key properties of 2,2-diethyl-4-(4-hydroxypiperidin-1-yl)-4-oxobutanoic acid?
2,2-diethyl-4-(4-hydroxypiperidin-1-yl)-4-oxobutanoic acid has a molecular weight of 257.33 g/mol, XLogP of 1.25, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-diethyl-4-(4-hydroxypiperidin-1-yl)-4-oxobutanoic acid is sourced from PubChem (CID 43437398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).