3,4,5-trihydroxy-3-(hydroxymethyl)piperidin-2-one

C6H11NO5 — CID 130019754

IUPAC3,4,5-trihydroxy-3-(hydroxymethyl)piperidin-2-one
SMILESO=C1NCC(O)C(O)C1(O)CO
InChIInChI=1S/C6H11NO5/c8-2-6(12)4(10)3(9)1-7-5(6)11/h3-4,8-10,12H,1-2H2,(H,7,11)
InChIKeyYZCHBOFIGLRBGE-UHFFFAOYSA-N
MW177.16 g/mol
LogP-3.44
Rot. Bonds1

About 3,4,5-trihydroxy-3-(hydroxymethyl)piperidin-2-one

3,4,5-trihydroxy-3-(hydroxymethyl)piperidin-2-one (PubChem CID 130019754) has the molecular formula C6H11NO5 and a molecular weight of 177.16 g/mol. Its IUPAC name is 3,4,5-trihydroxy-3-(hydroxymethyl)piperidin-2-one.

Molecular Properties

Compound Name3,4,5-trihydroxy-3-(hydroxymethyl)piperidin-2-one
PubChem CID130019754
Molecular FormulaC6H11NO5
Molecular Weight177.16 g/mol
Exact Mass177.06
IUPAC Name3,4,5-trihydroxy-3-(hydroxymethyl)piperidin-2-one
SMILESO=C1NCC(O)C(O)C1(O)CO
InChIInChI=1S/C6H11NO5/c8-2-6(12)4(10)3(9)1-7-5(6)11/h3-4,8-10,12H,1-2H2,(H,7,11)
InChIKeyYZCHBOFIGLRBGE-UHFFFAOYSA-N
XLogP-3.44
TPSA110.02 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.16
LogP ≤ 5-3.44
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3,4,5-trihydroxy-3-(hydroxymethyl)piperidin-2-one?
The IUPAC name of 3,4,5-trihydroxy-3-(hydroxymethyl)piperidin-2-one (CID 130019754) is 3,4,5-trihydroxy-3-(hydroxymethyl)piperidin-2-one.
What is the SMILES notation for 3,4,5-trihydroxy-3-(hydroxymethyl)piperidin-2-one?
The canonical SMILES for 3,4,5-trihydroxy-3-(hydroxymethyl)piperidin-2-one is O=C1NCC(O)C(O)C1(O)CO.
What is the InChIKey of 3,4,5-trihydroxy-3-(hydroxymethyl)piperidin-2-one?
The InChIKey is YZCHBOFIGLRBGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11NO5/c8-2-6(12)4(10)3(9)1-7-5(6)11/h3-4,8-10,12H,1-2H2,(H,7,11).
What are the key properties of 3,4,5-trihydroxy-3-(hydroxymethyl)piperidin-2-one?
3,4,5-trihydroxy-3-(hydroxymethyl)piperidin-2-one has a molecular weight of 177.16 g/mol, XLogP of -3.44, 1 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5-trihydroxy-3-(hydroxymethyl)piperidin-2-one is sourced from PubChem (CID 130019754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).