(2R,3S,4R,5S,6S)-6-butyl-2-(hydroxymethyl)-5-methylpiperidine-3,4-diol

C11H23NO3 — CID 46906930

IUPAC(2R,3S,4R,5S,6S)-6-butyl-2-(hydroxymethyl)-5-methylpiperidine-3,4-diol
SMILESCCCC[C@@H]1N[C@H](CO)[C@H](O)[C@H](O)[C@H]1C
InChIInChI=1S/C11H23NO3/c1-3-4-5-8-7(2)10(14)11(15)9(6-13)12-8/h7-15H,3-6H2,1-2H3/t7-,8-,9+,10+,11-/m0/s1
InChIKeyCAVTXTZKYKUABF-DAWVFNFOSA-N
MW217.31 g/mol
LogP-0.13
Rot. Bonds4

About (2R,3S,4R,5S,6S)-6-butyl-2-(hydroxymethyl)-5-methylpiperidine-3,4-diol

(2R,3S,4R,5S,6S)-6-butyl-2-(hydroxymethyl)-5-methylpiperidine-3,4-diol (PubChem CID 46906930) has the molecular formula C11H23NO3 and a molecular weight of 217.31 g/mol. Its IUPAC name is (2R,3S,4R,5S,6S)-6-butyl-2-(hydroxymethyl)-5-methylpiperidine-3,4-diol.

Molecular Properties

Compound Name(2R,3S,4R,5S,6S)-6-butyl-2-(hydroxymethyl)-5-methylpiperidine-3,4-diol
PubChem CID46906930
Molecular FormulaC11H23NO3
Molecular Weight217.31 g/mol
Exact Mass217.17
IUPAC Name(2R,3S,4R,5S,6S)-6-butyl-2-(hydroxymethyl)-5-methylpiperidine-3,4-diol
SMILESCCCC[C@@H]1N[C@H](CO)[C@H](O)[C@H](O)[C@H]1C
InChIInChI=1S/C11H23NO3/c1-3-4-5-8-7(2)10(14)11(15)9(6-13)12-8/h7-15H,3-6H2,1-2H3/t7-,8-,9+,10+,11-/m0/s1
InChIKeyCAVTXTZKYKUABF-DAWVFNFOSA-N
XLogP-0.13
TPSA72.72 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.31
LogP ≤ 5-0.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5S,6S)-6-butyl-2-(hydroxymethyl)-5-methylpiperidine-3,4-diol?
The IUPAC name of (2R,3S,4R,5S,6S)-6-butyl-2-(hydroxymethyl)-5-methylpiperidine-3,4-diol (CID 46906930) is (2R,3S,4R,5S,6S)-6-butyl-2-(hydroxymethyl)-5-methylpiperidine-3,4-diol.
What is the SMILES notation for (2R,3S,4R,5S,6S)-6-butyl-2-(hydroxymethyl)-5-methylpiperidine-3,4-diol?
The canonical SMILES for (2R,3S,4R,5S,6S)-6-butyl-2-(hydroxymethyl)-5-methylpiperidine-3,4-diol is CCCC[C@@H]1N[C@H](CO)[C@H](O)[C@H](O)[C@H]1C.
What is the InChIKey of (2R,3S,4R,5S,6S)-6-butyl-2-(hydroxymethyl)-5-methylpiperidine-3,4-diol?
The InChIKey is CAVTXTZKYKUABF-DAWVFNFOSA-N. The full InChI is InChI=1S/C11H23NO3/c1-3-4-5-8-7(2)10(14)11(15)9(6-13)12-8/h7-15H,3-6H2,1-2H3/t7-,8-,9+,10+,11-/m0/s1.
What are the key properties of (2R,3S,4R,5S,6S)-6-butyl-2-(hydroxymethyl)-5-methylpiperidine-3,4-diol?
(2R,3S,4R,5S,6S)-6-butyl-2-(hydroxymethyl)-5-methylpiperidine-3,4-diol has a molecular weight of 217.31 g/mol, XLogP of -0.13, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R,5S,6S)-6-butyl-2-(hydroxymethyl)-5-methylpiperidine-3,4-diol is sourced from PubChem (CID 46906930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).