(2S)-1-[(2R,3R)-2-(hydroxymethyl)-3-methylpiperidin-1-yl]hex-5-en-2-ol

C13H25NO2 — CID 99850901

IUPAC(2S)-1-[(2R,3R)-2-(hydroxymethyl)-3-methylpiperidin-1-yl]hex-5-en-2-ol
SMILESC=CCC[C@H](O)CN1CCC[C@@H](C)[C@@H]1CO
InChIInChI=1S/C13H25NO2/c1-3-4-7-12(16)9-14-8-5-6-11(2)13(14)10-15/h3,11-13,15-16H,1,4-10H2,2H3/t11-,12+,13+/m1/s1
InChIKeyYPBAZLVAFLAQDD-AGIUHOORSA-N
MW227.35 g/mol
LogP1.41
Rot. Bonds6

About (2S)-1-[(2R,3R)-2-(hydroxymethyl)-3-methylpiperidin-1-yl]hex-5-en-2-ol

(2S)-1-[(2R,3R)-2-(hydroxymethyl)-3-methylpiperidin-1-yl]hex-5-en-2-ol (PubChem CID 99850901) has the molecular formula C13H25NO2 and a molecular weight of 227.35 g/mol. Its IUPAC name is (2S)-1-[(2R,3R)-2-(hydroxymethyl)-3-methylpiperidin-1-yl]hex-5-en-2-ol.

Molecular Properties

Compound Name(2S)-1-[(2R,3R)-2-(hydroxymethyl)-3-methylpiperidin-1-yl]hex-5-en-2-ol
PubChem CID99850901
Molecular FormulaC13H25NO2
Molecular Weight227.35 g/mol
Exact Mass227.19
IUPAC Name(2S)-1-[(2R,3R)-2-(hydroxymethyl)-3-methylpiperidin-1-yl]hex-5-en-2-ol
SMILESC=CCC[C@H](O)CN1CCC[C@@H](C)[C@@H]1CO
InChIInChI=1S/C13H25NO2/c1-3-4-7-12(16)9-14-8-5-6-11(2)13(14)10-15/h3,11-13,15-16H,1,4-10H2,2H3/t11-,12+,13+/m1/s1
InChIKeyYPBAZLVAFLAQDD-AGIUHOORSA-N
XLogP1.41
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.35
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(beta-oxyethyl)-pseudoephedrine
CID 129763055
5-Ethenyl-2-(piperidin-1-yl)cyclohexan-1-ol
CID 134159570
3,7-Dimethyl-2-piperidin-1-yloct-6-ene-1,3-diol
CID 19928738
1-Methyl-3-prop-2-enylpiperidin-4-ol
CID 59827004
(2-Hydroxy-3-prop-2-enylheptyl)-trimethylazanium
CID 87213392
2-Piperidin-1-yl-2-propylhept-6-en-1-ol
CID 142826359
1-(3-Ethylhex-5-en-2-yl)piperidin-4-ol
CID 145590016
(2R,3R,4R,5S)-1-[(4-ethenylcyclohexyl)methyl]-2-methylpiperidine-3,4,5-triol
CID 155286460
1-[(4-Ethenylcyclohexyl)methyl]-2-methylpiperidine-3,4,5-triol
CID 155721040
1-[(4-Ethenylcyclohexyl)methyl]-2-(hydroxymethyl)piperidin-4-ol
CID 157039421
(5R)-5-ethenyl-1-methylpiperidin-3-ol
CID 159741859
(2S,4R)-2,3-bis(hydroxymethyl)-1-[(E)-pent-2-enyl]piperidin-4-ol
CID 163468988

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2R,3R)-2-(hydroxymethyl)-3-methylpiperidin-1-yl]hex-5-en-2-ol?
The IUPAC name of (2S)-1-[(2R,3R)-2-(hydroxymethyl)-3-methylpiperidin-1-yl]hex-5-en-2-ol (CID 99850901) is (2S)-1-[(2R,3R)-2-(hydroxymethyl)-3-methylpiperidin-1-yl]hex-5-en-2-ol.
What is the SMILES notation for (2S)-1-[(2R,3R)-2-(hydroxymethyl)-3-methylpiperidin-1-yl]hex-5-en-2-ol?
The canonical SMILES for (2S)-1-[(2R,3R)-2-(hydroxymethyl)-3-methylpiperidin-1-yl]hex-5-en-2-ol is C=CCC[C@H](O)CN1CCC[C@@H](C)[C@@H]1CO.
What is the InChIKey of (2S)-1-[(2R,3R)-2-(hydroxymethyl)-3-methylpiperidin-1-yl]hex-5-en-2-ol?
The InChIKey is YPBAZLVAFLAQDD-AGIUHOORSA-N. The full InChI is InChI=1S/C13H25NO2/c1-3-4-7-12(16)9-14-8-5-6-11(2)13(14)10-15/h3,11-13,15-16H,1,4-10H2,2H3/t11-,12+,13+/m1/s1.
What are the key properties of (2S)-1-[(2R,3R)-2-(hydroxymethyl)-3-methylpiperidin-1-yl]hex-5-en-2-ol?
(2S)-1-[(2R,3R)-2-(hydroxymethyl)-3-methylpiperidin-1-yl]hex-5-en-2-ol has a molecular weight of 227.35 g/mol, XLogP of 1.41, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2R,3R)-2-(hydroxymethyl)-3-methylpiperidin-1-yl]hex-5-en-2-ol is sourced from PubChem (CID 99850901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).