(2S)-1-[[(1S)-cyclohex-3-en-1-yl]methoxy]-3-piperidin-1-ium-1-ylpropan-2-ol

C15H28NO2+ — CID 6935011

IUPAC(2S)-1-[[(1S)-cyclohex-3-en-1-yl]methoxy]-3-piperidin-1-ium-1-ylpropan-2-ol
SMILESO[C@H](COC[C@@H]1CC=CCC1)C[NH+]1CCCCC1
InChIInChI=1S/C15H27NO2/c17-15(11-16-9-5-2-6-10-16)13-18-12-14-7-3-1-4-8-14/h1,3,14-15,17H,2,4-13H2/p+1/t14-,15+/m1/s1
InChIKeyJTKFIYMYUXAIRO-CABCVRRESA-O
MW254.39 g/mol
LogP0.79
Rot. Bonds6

About (2S)-1-[[(1S)-cyclohex-3-en-1-yl]methoxy]-3-piperidin-1-ium-1-ylpropan-2-ol

(2S)-1-[[(1S)-cyclohex-3-en-1-yl]methoxy]-3-piperidin-1-ium-1-ylpropan-2-ol (PubChem CID 6935011) has the molecular formula C15H28NO2+ and a molecular weight of 254.39 g/mol. Its IUPAC name is (2S)-1-[[(1S)-cyclohex-3-en-1-yl]methoxy]-3-piperidin-1-ium-1-ylpropan-2-ol.

Molecular Properties

Compound Name(2S)-1-[[(1S)-cyclohex-3-en-1-yl]methoxy]-3-piperidin-1-ium-1-ylpropan-2-ol
PubChem CID6935011
Molecular FormulaC15H28NO2+
Molecular Weight254.39 g/mol
Exact Mass254.21
IUPAC Name(2S)-1-[[(1S)-cyclohex-3-en-1-yl]methoxy]-3-piperidin-1-ium-1-ylpropan-2-ol
SMILESO[C@H](COC[C@@H]1CC=CCC1)C[NH+]1CCCCC1
InChIInChI=1S/C15H27NO2/c17-15(11-16-9-5-2-6-10-16)13-18-12-14-7-3-1-4-8-14/h1,3,14-15,17H,2,4-13H2/p+1/t14-,15+/m1/s1
InChIKeyJTKFIYMYUXAIRO-CABCVRRESA-O
XLogP0.79
TPSA33.90 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.39
LogP ≤ 50.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (2S)-1-[[(1S)-cyclohex-3-en-1-yl]methoxy]-3-piperidin-1-ium-1-ylpropan-2-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[[(1S)-cyclohex-3-en-1-yl]methoxy]-3-piperidin-1-ium-1-ylpropan-2-ol?
The IUPAC name of (2S)-1-[[(1S)-cyclohex-3-en-1-yl]methoxy]-3-piperidin-1-ium-1-ylpropan-2-ol (CID 6935011) is (2S)-1-[[(1S)-cyclohex-3-en-1-yl]methoxy]-3-piperidin-1-ium-1-ylpropan-2-ol.
What is the SMILES notation for (2S)-1-[[(1S)-cyclohex-3-en-1-yl]methoxy]-3-piperidin-1-ium-1-ylpropan-2-ol?
The canonical SMILES for (2S)-1-[[(1S)-cyclohex-3-en-1-yl]methoxy]-3-piperidin-1-ium-1-ylpropan-2-ol is O[C@H](COC[C@@H]1CC=CCC1)C[NH+]1CCCCC1.
What is the InChIKey of (2S)-1-[[(1S)-cyclohex-3-en-1-yl]methoxy]-3-piperidin-1-ium-1-ylpropan-2-ol?
The InChIKey is JTKFIYMYUXAIRO-CABCVRRESA-O. The full InChI is InChI=1S/C15H27NO2/c17-15(11-16-9-5-2-6-10-16)13-18-12-14-7-3-1-4-8-14/h1,3,14-15,17H,2,4-13H2/p+1/t14-,15+/m1/s1.
What are the key properties of (2S)-1-[[(1S)-cyclohex-3-en-1-yl]methoxy]-3-piperidin-1-ium-1-ylpropan-2-ol?
(2S)-1-[[(1S)-cyclohex-3-en-1-yl]methoxy]-3-piperidin-1-ium-1-ylpropan-2-ol has a molecular weight of 254.39 g/mol, XLogP of 0.79, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[[(1S)-cyclohex-3-en-1-yl]methoxy]-3-piperidin-1-ium-1-ylpropan-2-ol is sourced from PubChem (CID 6935011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).