3-[3-[(Z)-but-1-enyl]piperidin-1-yl]propane-1,2-diol

C12H23NO2 — CID 90248272

IUPAC3-[3-[(Z)-but-1-enyl]piperidin-1-yl]propane-1,2-diol
SMILESCC/C=C\C1CCCN(CC(O)CO)C1
InChIInChI=1S/C12H23NO2/c1-2-3-5-11-6-4-7-13(8-11)9-12(15)10-14/h3,5,11-12,14-15H,2,4,6-10H2,1H3/b5-3-
InChIKeyXNMMKPSKFMYDQV-HYXAFXHYSA-N
MW213.32 g/mol
LogP1.02
Rot. Bonds5

About 3-[3-[(Z)-but-1-enyl]piperidin-1-yl]propane-1,2-diol

3-[3-[(Z)-but-1-enyl]piperidin-1-yl]propane-1,2-diol (PubChem CID 90248272) has the molecular formula C12H23NO2 and a molecular weight of 213.32 g/mol. Its IUPAC name is 3-[3-[(Z)-but-1-enyl]piperidin-1-yl]propane-1,2-diol.

Molecular Properties

Compound Name3-[3-[(Z)-but-1-enyl]piperidin-1-yl]propane-1,2-diol
PubChem CID90248272
Molecular FormulaC12H23NO2
Molecular Weight213.32 g/mol
Exact Mass213.17
IUPAC Name3-[3-[(Z)-but-1-enyl]piperidin-1-yl]propane-1,2-diol
SMILESCC/C=C\C1CCCN(CC(O)CO)C1
InChIInChI=1S/C12H23NO2/c1-2-3-5-11-6-4-7-13(8-11)9-12(15)10-14/h3,5,11-12,14-15H,2,4,6-10H2,1H3/b5-3-
InChIKeyXNMMKPSKFMYDQV-HYXAFXHYSA-N
XLogP1.02
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.32
LogP ≤ 51.02
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 3-[3-[(Z)-but-1-enyl]piperidin-1-yl]propane-1,2-diol?
The IUPAC name of 3-[3-[(Z)-but-1-enyl]piperidin-1-yl]propane-1,2-diol (CID 90248272) is 3-[3-[(Z)-but-1-enyl]piperidin-1-yl]propane-1,2-diol.
What is the SMILES notation for 3-[3-[(Z)-but-1-enyl]piperidin-1-yl]propane-1,2-diol?
The canonical SMILES for 3-[3-[(Z)-but-1-enyl]piperidin-1-yl]propane-1,2-diol is CC/C=C\C1CCCN(CC(O)CO)C1.
What is the InChIKey of 3-[3-[(Z)-but-1-enyl]piperidin-1-yl]propane-1,2-diol?
The InChIKey is XNMMKPSKFMYDQV-HYXAFXHYSA-N. The full InChI is InChI=1S/C12H23NO2/c1-2-3-5-11-6-4-7-13(8-11)9-12(15)10-14/h3,5,11-12,14-15H,2,4,6-10H2,1H3/b5-3-.
What are the key properties of 3-[3-[(Z)-but-1-enyl]piperidin-1-yl]propane-1,2-diol?
3-[3-[(Z)-but-1-enyl]piperidin-1-yl]propane-1,2-diol has a molecular weight of 213.32 g/mol, XLogP of 1.02, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(Z)-but-1-enyl]piperidin-1-yl]propane-1,2-diol is sourced from PubChem (CID 90248272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).