3-methylpent-1-yn-3-yl 2-piperidin-1-ylacetate

C13H21NO2 — CID 24842510

IUPAC3-methylpent-1-yn-3-yl 2-piperidin-1-ylacetate
SMILESC#CC(C)(CC)OC(=O)CN1CCCCC1
InChIInChI=1S/C13H21NO2/c1-4-13(3,5-2)16-12(15)11-14-9-7-6-8-10-14/h1H,5-11H2,2-3H3
InChIKeyWITHCEFYXXWXIG-UHFFFAOYSA-N
MW223.32 g/mol
LogP1.82
Rot. Bonds4

About 3-methylpent-1-yn-3-yl 2-piperidin-1-ylacetate

3-methylpent-1-yn-3-yl 2-piperidin-1-ylacetate (PubChem CID 24842510) has the molecular formula C13H21NO2 and a molecular weight of 223.32 g/mol. Its IUPAC name is 3-methylpent-1-yn-3-yl 2-piperidin-1-ylacetate.

Molecular Properties

Compound Name3-methylpent-1-yn-3-yl 2-piperidin-1-ylacetate
PubChem CID24842510
Molecular FormulaC13H21NO2
Molecular Weight223.32 g/mol
Exact Mass223.16
IUPAC Name3-methylpent-1-yn-3-yl 2-piperidin-1-ylacetate
SMILESC#CC(C)(CC)OC(=O)CN1CCCCC1
InChIInChI=1S/C13H21NO2/c1-4-13(3,5-2)16-12(15)11-14-9-7-6-8-10-14/h1H,5-11H2,2-3H3
InChIKeyWITHCEFYXXWXIG-UHFFFAOYSA-N
XLogP1.82
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.32
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methylpent-1-yn-3-yl 2-piperidin-1-ylacetate?
The IUPAC name of 3-methylpent-1-yn-3-yl 2-piperidin-1-ylacetate (CID 24842510) is 3-methylpent-1-yn-3-yl 2-piperidin-1-ylacetate.
What is the SMILES notation for 3-methylpent-1-yn-3-yl 2-piperidin-1-ylacetate?
The canonical SMILES for 3-methylpent-1-yn-3-yl 2-piperidin-1-ylacetate is C#CC(C)(CC)OC(=O)CN1CCCCC1.
What is the InChIKey of 3-methylpent-1-yn-3-yl 2-piperidin-1-ylacetate?
The InChIKey is WITHCEFYXXWXIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO2/c1-4-13(3,5-2)16-12(15)11-14-9-7-6-8-10-14/h1H,5-11H2,2-3H3.
What are the key properties of 3-methylpent-1-yn-3-yl 2-piperidin-1-ylacetate?
3-methylpent-1-yn-3-yl 2-piperidin-1-ylacetate has a molecular weight of 223.32 g/mol, XLogP of 1.82, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylpent-1-yn-3-yl 2-piperidin-1-ylacetate is sourced from PubChem (CID 24842510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).