1-(3,4,5-trihydroxypiperidin-4-yl)ethanone

C7H13NO4 — CID 70142980

IUPAC1-(3,4,5-trihydroxypiperidin-4-yl)ethanone
SMILESCC(=O)C1(O)C(O)CNCC1O
InChIInChI=1S/C7H13NO4/c1-4(9)7(12)5(10)2-8-3-6(7)11/h5-6,8,10-12H,2-3H2,1H3
InChIKeyHCHXRTXYHPJKRZ-UHFFFAOYSA-N
MW175.18 g/mol
LogP-2.37
Rot. Bonds1

About 1-(3,4,5-trihydroxypiperidin-4-yl)ethanone

1-(3,4,5-trihydroxypiperidin-4-yl)ethanone (PubChem CID 70142980) has the molecular formula C7H13NO4 and a molecular weight of 175.18 g/mol. Its IUPAC name is 1-(3,4,5-trihydroxypiperidin-4-yl)ethanone.

Molecular Properties

Compound Name1-(3,4,5-trihydroxypiperidin-4-yl)ethanone
PubChem CID70142980
Molecular FormulaC7H13NO4
Molecular Weight175.18 g/mol
Exact Mass175.08
IUPAC Name1-(3,4,5-trihydroxypiperidin-4-yl)ethanone
SMILESCC(=O)C1(O)C(O)CNCC1O
InChIInChI=1S/C7H13NO4/c1-4(9)7(12)5(10)2-8-3-6(7)11/h5-6,8,10-12H,2-3H2,1H3
InChIKeyHCHXRTXYHPJKRZ-UHFFFAOYSA-N
XLogP-2.37
TPSA89.79 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.18
LogP ≤ 5-2.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4,5-trihydroxypiperidin-4-yl)ethanone?
The IUPAC name of 1-(3,4,5-trihydroxypiperidin-4-yl)ethanone (CID 70142980) is 1-(3,4,5-trihydroxypiperidin-4-yl)ethanone.
What is the SMILES notation for 1-(3,4,5-trihydroxypiperidin-4-yl)ethanone?
The canonical SMILES for 1-(3,4,5-trihydroxypiperidin-4-yl)ethanone is CC(=O)C1(O)C(O)CNCC1O.
What is the InChIKey of 1-(3,4,5-trihydroxypiperidin-4-yl)ethanone?
The InChIKey is HCHXRTXYHPJKRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO4/c1-4(9)7(12)5(10)2-8-3-6(7)11/h5-6,8,10-12H,2-3H2,1H3.
What are the key properties of 1-(3,4,5-trihydroxypiperidin-4-yl)ethanone?
1-(3,4,5-trihydroxypiperidin-4-yl)ethanone has a molecular weight of 175.18 g/mol, XLogP of -2.37, 1 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4,5-trihydroxypiperidin-4-yl)ethanone is sourced from PubChem (CID 70142980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).