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

C11H21NO3 — CID 46906931

IUPAC(2R,3S,4R,5S,6S)-6-but-3-enyl-2-(hydroxymethyl)-5-methylpiperidine-3,4-diol
SMILESC=CCC[C@@H]1N[C@H](CO)[C@H](O)[C@H](O)[C@H]1C
InChIInChI=1S/C11H21NO3/c1-3-4-5-8-7(2)10(14)11(15)9(6-13)12-8/h3,7-15H,1,4-6H2,2H3/t7-,8-,9+,10+,11-/m0/s1
InChIKeyDJRPURFURDDUBK-DAWVFNFOSA-N
MW215.29 g/mol
LogP-0.36
Rot. Bonds4

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

(2R,3S,4R,5S,6S)-6-but-3-enyl-2-(hydroxymethyl)-5-methylpiperidine-3,4-diol (PubChem CID 46906931) has the molecular formula C11H21NO3 and a molecular weight of 215.29 g/mol. Its IUPAC name is (2R,3S,4R,5S,6S)-6-but-3-enyl-2-(hydroxymethyl)-5-methylpiperidine-3,4-diol.

Molecular Properties

Compound Name(2R,3S,4R,5S,6S)-6-but-3-enyl-2-(hydroxymethyl)-5-methylpiperidine-3,4-diol
PubChem CID46906931
Molecular FormulaC11H21NO3
Molecular Weight215.29 g/mol
Exact Mass215.15
IUPAC Name(2R,3S,4R,5S,6S)-6-but-3-enyl-2-(hydroxymethyl)-5-methylpiperidine-3,4-diol
SMILESC=CCC[C@@H]1N[C@H](CO)[C@H](O)[C@H](O)[C@H]1C
InChIInChI=1S/C11H21NO3/c1-3-4-5-8-7(2)10(14)11(15)9(6-13)12-8/h3,7-15H,1,4-6H2,2H3/t7-,8-,9+,10+,11-/m0/s1
InChIKeyDJRPURFURDDUBK-DAWVFNFOSA-N
XLogP-0.36
TPSA72.72 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.29
LogP ≤ 5-0.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5S,6S)-6-but-3-enyl-2-(hydroxymethyl)-5-methylpiperidine-3,4-diol?
The IUPAC name of (2R,3S,4R,5S,6S)-6-but-3-enyl-2-(hydroxymethyl)-5-methylpiperidine-3,4-diol (CID 46906931) is (2R,3S,4R,5S,6S)-6-but-3-enyl-2-(hydroxymethyl)-5-methylpiperidine-3,4-diol.
What is the SMILES notation for (2R,3S,4R,5S,6S)-6-but-3-enyl-2-(hydroxymethyl)-5-methylpiperidine-3,4-diol?
The canonical SMILES for (2R,3S,4R,5S,6S)-6-but-3-enyl-2-(hydroxymethyl)-5-methylpiperidine-3,4-diol is C=CCC[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-but-3-enyl-2-(hydroxymethyl)-5-methylpiperidine-3,4-diol?
The InChIKey is DJRPURFURDDUBK-DAWVFNFOSA-N. The full InChI is InChI=1S/C11H21NO3/c1-3-4-5-8-7(2)10(14)11(15)9(6-13)12-8/h3,7-15H,1,4-6H2,2H3/t7-,8-,9+,10+,11-/m0/s1.
What are the key properties of (2R,3S,4R,5S,6S)-6-but-3-enyl-2-(hydroxymethyl)-5-methylpiperidine-3,4-diol?
(2R,3S,4R,5S,6S)-6-but-3-enyl-2-(hydroxymethyl)-5-methylpiperidine-3,4-diol has a molecular weight of 215.29 g/mol, XLogP of -0.36, 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-but-3-enyl-2-(hydroxymethyl)-5-methylpiperidine-3,4-diol is sourced from PubChem (CID 46906931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).