3-acetyl-3,6-dihydroxypiperidin-2-one

C7H11NO4 — CID 138460855

IUPAC3-acetyl-3,6-dihydroxypiperidin-2-one
SMILESCC(=O)C1(O)CCC(O)NC1=O
InChIInChI=1S/C7H11NO4/c1-4(9)7(12)3-2-5(10)8-6(7)11/h5,10,12H,2-3H2,1H3,(H,8,11)
InChIKeySVIUXERKPNPHFT-UHFFFAOYSA-N
MW173.17 g/mol
LogP-1.47
Rot. Bonds1

About 3-acetyl-3,6-dihydroxypiperidin-2-one

3-acetyl-3,6-dihydroxypiperidin-2-one (PubChem CID 138460855) has the molecular formula C7H11NO4 and a molecular weight of 173.17 g/mol. Its IUPAC name is 3-acetyl-3,6-dihydroxypiperidin-2-one.

Molecular Properties

Compound Name3-acetyl-3,6-dihydroxypiperidin-2-one
PubChem CID138460855
Molecular FormulaC7H11NO4
Molecular Weight173.17 g/mol
Exact Mass173.07
IUPAC Name3-acetyl-3,6-dihydroxypiperidin-2-one
SMILESCC(=O)C1(O)CCC(O)NC1=O
InChIInChI=1S/C7H11NO4/c1-4(9)7(12)3-2-5(10)8-6(7)11/h5,10,12H,2-3H2,1H3,(H,8,11)
InChIKeySVIUXERKPNPHFT-UHFFFAOYSA-N
XLogP-1.47
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.17
LogP ≤ 5-1.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[(1R,2R)-1,2-dihydroxycyclohexyl]ethanone
CID 130753130
1-(1-hydroxy-4-methylcyclohexyl)ethanone
CID 54078464
(1R,5S)-1-acetylbicyclo[3.1.0]hexan-2-one
CID 159932881
(4S,6S)-4-acetyl-4-hydroxy-3,6-dimethylcyclohex-2-en-1-one
CID 164670586
1-(3,4,5-trihydroxypiperidin-4-yl)ethanone
CID 70142980
1-[(2R,3S,5S,6S)-1,2,3,4,5,6-hexahydroxycyclohexyl]ethanone
CID 139696884
6-cyclopropyl-3,6-dimethyl-1-(3-methylbut-2-enyl)piperazine-2,5-dione
CID 107902022
acetic acid;5,5-dimethylazocane-2,8-dione
CID 175986885
4-acetyl-4-hydroxycyclohexane-1-carboxylic acid
CID 118221277
1-[(1S,2R)-1-hydroxy-2-methylcyclopentyl]ethanone
CID 171582069
5,5-diacetylpyrrolidin-2-one
CID 67509660
6-cyclopropyl-6-methyl-1-(3-methylbut-2-enyl)piperazine-2,5-dione
CID 107902417

Frequently Asked Questions

What is the IUPAC name of 3-acetyl-3,6-dihydroxypiperidin-2-one?
The IUPAC name of 3-acetyl-3,6-dihydroxypiperidin-2-one (CID 138460855) is 3-acetyl-3,6-dihydroxypiperidin-2-one.
What is the SMILES notation for 3-acetyl-3,6-dihydroxypiperidin-2-one?
The canonical SMILES for 3-acetyl-3,6-dihydroxypiperidin-2-one is CC(=O)C1(O)CCC(O)NC1=O.
What is the InChIKey of 3-acetyl-3,6-dihydroxypiperidin-2-one?
The InChIKey is SVIUXERKPNPHFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11NO4/c1-4(9)7(12)3-2-5(10)8-6(7)11/h5,10,12H,2-3H2,1H3,(H,8,11).
What are the key properties of 3-acetyl-3,6-dihydroxypiperidin-2-one?
3-acetyl-3,6-dihydroxypiperidin-2-one has a molecular weight of 173.17 g/mol, XLogP of -1.47, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-3,6-dihydroxypiperidin-2-one is sourced from PubChem (CID 138460855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).