(2S,3R,5S,6S)-2-ethyl-6-(hydroxymethyl)-3-methylpiperidine-3,5-diol

C9H19NO3 — CID 130754158

IUPAC(2S,3R,5S,6S)-2-ethyl-6-(hydroxymethyl)-3-methylpiperidine-3,5-diol
SMILESCC[C@@H]1N[C@@H](CO)[C@@H](O)C[C@@]1(C)O
InChIInChI=1S/C9H19NO3/c1-3-8-9(2,13)4-7(12)6(5-11)10-8/h6-8,10-13H,3-5H2,1-2H3/t6-,7-,8-,9+/m0/s1
InChIKeyJVOSWBNPMCXNJS-XSPKLOCKSA-N
MW189.25 g/mol
LogP-0.77
Rot. Bonds2

About (2S,3R,5S,6S)-2-ethyl-6-(hydroxymethyl)-3-methylpiperidine-3,5-diol

(2S,3R,5S,6S)-2-ethyl-6-(hydroxymethyl)-3-methylpiperidine-3,5-diol (PubChem CID 130754158) has the molecular formula C9H19NO3 and a molecular weight of 189.25 g/mol. Its IUPAC name is (2S,3R,5S,6S)-2-ethyl-6-(hydroxymethyl)-3-methylpiperidine-3,5-diol.

Molecular Properties

Compound Name(2S,3R,5S,6S)-2-ethyl-6-(hydroxymethyl)-3-methylpiperidine-3,5-diol
PubChem CID130754158
Molecular FormulaC9H19NO3
Molecular Weight189.25 g/mol
Exact Mass189.14
IUPAC Name(2S,3R,5S,6S)-2-ethyl-6-(hydroxymethyl)-3-methylpiperidine-3,5-diol
SMILESCC[C@@H]1N[C@@H](CO)[C@@H](O)C[C@@]1(C)O
InChIInChI=1S/C9H19NO3/c1-3-8-9(2,13)4-7(12)6(5-11)10-8/h6-8,10-13H,3-5H2,1-2H3/t6-,7-,8-,9+/m0/s1
InChIKeyJVOSWBNPMCXNJS-XSPKLOCKSA-N
XLogP-0.77
TPSA72.72 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.25
LogP ≤ 5-0.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,5S,6S)-2-ethyl-6-(hydroxymethyl)-3-methylpiperidine-3,5-diol?
The IUPAC name of (2S,3R,5S,6S)-2-ethyl-6-(hydroxymethyl)-3-methylpiperidine-3,5-diol (CID 130754158) is (2S,3R,5S,6S)-2-ethyl-6-(hydroxymethyl)-3-methylpiperidine-3,5-diol.
What is the SMILES notation for (2S,3R,5S,6S)-2-ethyl-6-(hydroxymethyl)-3-methylpiperidine-3,5-diol?
The canonical SMILES for (2S,3R,5S,6S)-2-ethyl-6-(hydroxymethyl)-3-methylpiperidine-3,5-diol is CC[C@@H]1N[C@@H](CO)[C@@H](O)C[C@@]1(C)O.
What is the InChIKey of (2S,3R,5S,6S)-2-ethyl-6-(hydroxymethyl)-3-methylpiperidine-3,5-diol?
The InChIKey is JVOSWBNPMCXNJS-XSPKLOCKSA-N. The full InChI is InChI=1S/C9H19NO3/c1-3-8-9(2,13)4-7(12)6(5-11)10-8/h6-8,10-13H,3-5H2,1-2H3/t6-,7-,8-,9+/m0/s1.
What are the key properties of (2S,3R,5S,6S)-2-ethyl-6-(hydroxymethyl)-3-methylpiperidine-3,5-diol?
(2S,3R,5S,6S)-2-ethyl-6-(hydroxymethyl)-3-methylpiperidine-3,5-diol has a molecular weight of 189.25 g/mol, XLogP of -0.77, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,5S,6S)-2-ethyl-6-(hydroxymethyl)-3-methylpiperidine-3,5-diol is sourced from PubChem (CID 130754158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).