(E)-4-[(2S,3R,6S)-6-(furan-3-yl)-3-methylpiperidin-2-yl]-2-methylbut-2-en-1-ol

C15H23NO2 — CID 10610640

IUPAC(E)-4-[(2S,3R,6S)-6-(furan-3-yl)-3-methylpiperidin-2-yl]-2-methylbut-2-en-1-ol
SMILESC/C(=C\C[C@@H]1N[C@H](c2ccoc2)CC[C@H]1C)CO
InChIInChI=1S/C15H23NO2/c1-11(9-17)3-5-14-12(2)4-6-15(16-14)13-7-8-18-10-13/h3,7-8,10,12,14-17H,4-6,9H2,1-2H3/b11-3+/t12-,14+,15+/m1/s1
InChIKeyVACAXMGPQVSASV-WUNAARAWSA-N
MW249.35 g/mol
LogP3.04
Rot. Bonds4

About (E)-4-[(2S,3R,6S)-6-(furan-3-yl)-3-methylpiperidin-2-yl]-2-methylbut-2-en-1-ol

(E)-4-[(2S,3R,6S)-6-(furan-3-yl)-3-methylpiperidin-2-yl]-2-methylbut-2-en-1-ol (PubChem CID 10610640) has the molecular formula C15H23NO2 and a molecular weight of 249.35 g/mol. Its IUPAC name is (E)-4-[(2S,3R,6S)-6-(furan-3-yl)-3-methylpiperidin-2-yl]-2-methylbut-2-en-1-ol.

Molecular Properties

Compound Name(E)-4-[(2S,3R,6S)-6-(furan-3-yl)-3-methylpiperidin-2-yl]-2-methylbut-2-en-1-ol
PubChem CID10610640
Molecular FormulaC15H23NO2
Molecular Weight249.35 g/mol
Exact Mass249.17
IUPAC Name(E)-4-[(2S,3R,6S)-6-(furan-3-yl)-3-methylpiperidin-2-yl]-2-methylbut-2-en-1-ol
SMILESC/C(=C\C[C@@H]1N[C@H](c2ccoc2)CC[C@H]1C)CO
InChIInChI=1S/C15H23NO2/c1-11(9-17)3-5-14-12(2)4-6-15(16-14)13-7-8-18-10-13/h3,7-8,10,12,14-17H,4-6,9H2,1-2H3/b11-3+/t12-,14+,15+/m1/s1
InChIKeyVACAXMGPQVSASV-WUNAARAWSA-N
XLogP3.04
TPSA45.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.35
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 (E)-4-[(2S,3R,6S)-6-(furan-3-yl)-3-methylpiperidin-2-yl]-2-methylbut-2-en-1-ol?
The IUPAC name of (E)-4-[(2S,3R,6S)-6-(furan-3-yl)-3-methylpiperidin-2-yl]-2-methylbut-2-en-1-ol (CID 10610640) is (E)-4-[(2S,3R,6S)-6-(furan-3-yl)-3-methylpiperidin-2-yl]-2-methylbut-2-en-1-ol.
What is the SMILES notation for (E)-4-[(2S,3R,6S)-6-(furan-3-yl)-3-methylpiperidin-2-yl]-2-methylbut-2-en-1-ol?
The canonical SMILES for (E)-4-[(2S,3R,6S)-6-(furan-3-yl)-3-methylpiperidin-2-yl]-2-methylbut-2-en-1-ol is C/C(=C\C[C@@H]1N[C@H](c2ccoc2)CC[C@H]1C)CO.
What is the InChIKey of (E)-4-[(2S,3R,6S)-6-(furan-3-yl)-3-methylpiperidin-2-yl]-2-methylbut-2-en-1-ol?
The InChIKey is VACAXMGPQVSASV-WUNAARAWSA-N. The full InChI is InChI=1S/C15H23NO2/c1-11(9-17)3-5-14-12(2)4-6-15(16-14)13-7-8-18-10-13/h3,7-8,10,12,14-17H,4-6,9H2,1-2H3/b11-3+/t12-,14+,15+/m1/s1.
What are the key properties of (E)-4-[(2S,3R,6S)-6-(furan-3-yl)-3-methylpiperidin-2-yl]-2-methylbut-2-en-1-ol?
(E)-4-[(2S,3R,6S)-6-(furan-3-yl)-3-methylpiperidin-2-yl]-2-methylbut-2-en-1-ol has a molecular weight of 249.35 g/mol, XLogP of 3.04, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[(2S,3R,6S)-6-(furan-3-yl)-3-methylpiperidin-2-yl]-2-methylbut-2-en-1-ol is sourced from PubChem (CID 10610640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).