3-[4-(hydroxymethyl)piperidin-1-yl]-2,2-dimethyl-3-oxopropanoic acid

C11H19NO4 — CID 82821924

IUPAC3-[4-(hydroxymethyl)piperidin-1-yl]-2,2-dimethyl-3-oxopropanoic acid
SMILESCC(C)(C(=O)O)C(=O)N1CCC(CO)CC1
InChIInChI=1S/C11H19NO4/c1-11(2,10(15)16)9(14)12-5-3-8(7-13)4-6-12/h8,13H,3-7H2,1-2H3,(H,15,16)
InChIKeyZJOXRZGLVAQPDJ-UHFFFAOYSA-N
MW229.28 g/mol
LogP0.33
Rot. Bonds3

About 3-[4-(hydroxymethyl)piperidin-1-yl]-2,2-dimethyl-3-oxopropanoic acid

3-[4-(hydroxymethyl)piperidin-1-yl]-2,2-dimethyl-3-oxopropanoic acid (PubChem CID 82821924) has the molecular formula C11H19NO4 and a molecular weight of 229.28 g/mol. Its IUPAC name is 3-[4-(hydroxymethyl)piperidin-1-yl]-2,2-dimethyl-3-oxopropanoic acid.

Molecular Properties

Compound Name3-[4-(hydroxymethyl)piperidin-1-yl]-2,2-dimethyl-3-oxopropanoic acid
PubChem CID82821924
Molecular FormulaC11H19NO4
Molecular Weight229.28 g/mol
Exact Mass229.13
IUPAC Name3-[4-(hydroxymethyl)piperidin-1-yl]-2,2-dimethyl-3-oxopropanoic acid
SMILESCC(C)(C(=O)O)C(=O)N1CCC(CO)CC1
InChIInChI=1S/C11H19NO4/c1-11(2,10(15)16)9(14)12-5-3-8(7-13)4-6-12/h8,13H,3-7H2,1-2H3,(H,15,16)
InChIKeyZJOXRZGLVAQPDJ-UHFFFAOYSA-N
XLogP0.33
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.28
LogP ≤ 50.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

3-(4-ethylpiperidin-1-yl)-2,2-dimethyl-3-oxopropanoic acid
CID 82821371
3-(4-ethylazepan-1-yl)-2,2-dimethyl-3-oxopropanoic acid
CID 82821966
2,2-dimethyl-3-oxo-3-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]propanoic acid
CID 82821865
2,2-dimethyl-3-(4-methylpiperidin-1-yl)-3-oxopropanoic acid
CID 82813575
2,2,2-trifluoro-1-[4-(hydroxymethyl)piperidin-1-yl]ethanone
CID 10330779
2-(ethylamino)-1-[4-(hydroxymethyl)piperidin-1-yl]-2-methylpropan-1-one
CID 62833921
3-(4-ethoxypiperidin-1-yl)-2,2-dimethyl-3-oxopropanoic acid
CID 82821841
2,2-dimethyl-3-oxo-3-piperazin-1-ylpropanoic acid
CID 82820893
3-[2-(hydroxymethyl)morpholin-4-yl]-2,2-dimethyl-3-oxopropanoic acid
CID 82820748
2-(4-aminophenyl)-1-[4-(hydroxymethyl)piperidin-1-yl]-2-methylpropan-1-one
CID 80555880
2-cyclopropylsulfonyl-1-[4-(hydroxymethyl)azepan-1-yl]-2-methylpropan-1-one
CID 128540317
3-amino-1-[3-(hydroxymethyl)pyrrolidin-1-yl]-2,2-dimethylpropan-1-one
CID 112624833

Frequently Asked Questions

What is the IUPAC name of 3-[4-(hydroxymethyl)piperidin-1-yl]-2,2-dimethyl-3-oxopropanoic acid?
The IUPAC name of 3-[4-(hydroxymethyl)piperidin-1-yl]-2,2-dimethyl-3-oxopropanoic acid (CID 82821924) is 3-[4-(hydroxymethyl)piperidin-1-yl]-2,2-dimethyl-3-oxopropanoic acid.
What is the SMILES notation for 3-[4-(hydroxymethyl)piperidin-1-yl]-2,2-dimethyl-3-oxopropanoic acid?
The canonical SMILES for 3-[4-(hydroxymethyl)piperidin-1-yl]-2,2-dimethyl-3-oxopropanoic acid is CC(C)(C(=O)O)C(=O)N1CCC(CO)CC1.
What is the InChIKey of 3-[4-(hydroxymethyl)piperidin-1-yl]-2,2-dimethyl-3-oxopropanoic acid?
The InChIKey is ZJOXRZGLVAQPDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO4/c1-11(2,10(15)16)9(14)12-5-3-8(7-13)4-6-12/h8,13H,3-7H2,1-2H3,(H,15,16).
What are the key properties of 3-[4-(hydroxymethyl)piperidin-1-yl]-2,2-dimethyl-3-oxopropanoic acid?
3-[4-(hydroxymethyl)piperidin-1-yl]-2,2-dimethyl-3-oxopropanoic acid has a molecular weight of 229.28 g/mol, XLogP of 0.33, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(hydroxymethyl)piperidin-1-yl]-2,2-dimethyl-3-oxopropanoic acid is sourced from PubChem (CID 82821924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).