4-[3-(2-hydroxyethyl)piperidin-1-yl]-2,3-dimethyl-4-oxobutanoic acid

C13H23NO4 — CID 107214215

IUPAC4-[3-(2-hydroxyethyl)piperidin-1-yl]-2,3-dimethyl-4-oxobutanoic acid
SMILESCC(C(=O)O)C(C)C(=O)N1CCCC(CCO)C1
InChIInChI=1S/C13H23NO4/c1-9(10(2)13(17)18)12(16)14-6-3-4-11(8-14)5-7-15/h9-11,15H,3-8H2,1-2H3,(H,17,18)
InChIKeyUOIZZAOYGWDSBK-UHFFFAOYSA-N
MW257.33 g/mol
LogP0.96
Rot. Bonds5

About 4-[3-(2-hydroxyethyl)piperidin-1-yl]-2,3-dimethyl-4-oxobutanoic acid

4-[3-(2-hydroxyethyl)piperidin-1-yl]-2,3-dimethyl-4-oxobutanoic acid (PubChem CID 107214215) has the molecular formula C13H23NO4 and a molecular weight of 257.33 g/mol. Its IUPAC name is 4-[3-(2-hydroxyethyl)piperidin-1-yl]-2,3-dimethyl-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[3-(2-hydroxyethyl)piperidin-1-yl]-2,3-dimethyl-4-oxobutanoic acid
PubChem CID107214215
Molecular FormulaC13H23NO4
Molecular Weight257.33 g/mol
Exact Mass257.16
IUPAC Name4-[3-(2-hydroxyethyl)piperidin-1-yl]-2,3-dimethyl-4-oxobutanoic acid
SMILESCC(C(=O)O)C(C)C(=O)N1CCCC(CCO)C1
InChIInChI=1S/C13H23NO4/c1-9(10(2)13(17)18)12(16)14-6-3-4-11(8-14)5-7-15/h9-11,15H,3-8H2,1-2H3,(H,17,18)
InChIKeyUOIZZAOYGWDSBK-UHFFFAOYSA-N
XLogP0.96
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 ≤ 50.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(3R)-3-(2-hydroxyethyl)piperidine-1-carboxylic acid
CID 69075758
6-amino-1-[3-(2-hydroxyethyl)piperidin-1-yl]-2-methylheptan-1-one
CID 107217037
3,3,3-trifluoro-1-[3-(2-hydroxyethyl)piperidin-1-yl]-2-(trifluoromethyl)propan-1-one
CID 103310164
propan-2-yl 3-(2-hydroxyethyl)piperidine-1-carboxylate
CID 62356607
2-ethyl-1-[3-(2-hydroxyethyl)piperidin-1-yl]hexan-1-one
CID 62372858
2-[3-(2-hydroxyethyl)piperidin-1-yl]-1-piperidin-1-ylpropan-1-one
CID 55064381
(2S)-2-amino-1-[3-(2-hydroxyethyl)piperidin-1-yl]-4-methylsulfanylbutan-1-one
CID 103950968
2-amino-1-[3-(2-hydroxyethyl)piperidin-1-yl]-4-methylsulfonylbutan-1-one
CID 103950960
4-[[3-(2-hydroxyethyl)piperidine-1-carbonyl]-propan-2-ylamino]butanoic acid
CID 107228340
2-[carboxymethyl-[3-(2-hydroxyethyl)piperidine-1-carbonyl]amino]acetic acid
CID 107228199
(2R)-2-[[3-(2-hydroxyethyl)piperidine-1-carbonyl]amino]-3,3-dimethylbutanoic acid
CID 107228211
1-[3-(2-hydroxyethyl)pyrrolidin-1-yl]-3-methyl-2-sulfanylbutan-1-one
CID 107036526

Frequently Asked Questions

What is the IUPAC name of 4-[3-(2-hydroxyethyl)piperidin-1-yl]-2,3-dimethyl-4-oxobutanoic acid?
The IUPAC name of 4-[3-(2-hydroxyethyl)piperidin-1-yl]-2,3-dimethyl-4-oxobutanoic acid (CID 107214215) is 4-[3-(2-hydroxyethyl)piperidin-1-yl]-2,3-dimethyl-4-oxobutanoic acid.
What is the SMILES notation for 4-[3-(2-hydroxyethyl)piperidin-1-yl]-2,3-dimethyl-4-oxobutanoic acid?
The canonical SMILES for 4-[3-(2-hydroxyethyl)piperidin-1-yl]-2,3-dimethyl-4-oxobutanoic acid is CC(C(=O)O)C(C)C(=O)N1CCCC(CCO)C1.
What is the InChIKey of 4-[3-(2-hydroxyethyl)piperidin-1-yl]-2,3-dimethyl-4-oxobutanoic acid?
The InChIKey is UOIZZAOYGWDSBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO4/c1-9(10(2)13(17)18)12(16)14-6-3-4-11(8-14)5-7-15/h9-11,15H,3-8H2,1-2H3,(H,17,18).
What are the key properties of 4-[3-(2-hydroxyethyl)piperidin-1-yl]-2,3-dimethyl-4-oxobutanoic acid?
4-[3-(2-hydroxyethyl)piperidin-1-yl]-2,3-dimethyl-4-oxobutanoic acid has a molecular weight of 257.33 g/mol, XLogP of 0.96, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2-hydroxyethyl)piperidin-1-yl]-2,3-dimethyl-4-oxobutanoic acid is sourced from PubChem (CID 107214215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).