(2-methyl-5-piperidin-1-ylpent-3-yn-2-yl) acetate

C13H21NO2 — CID 793969

IUPAC(2-methyl-5-piperidin-1-ylpent-3-yn-2-yl) acetate
SMILESCC(=O)OC(C)(C)C#CCN1CCCCC1
InChIInChI=1S/C13H21NO2/c1-12(15)16-13(2,3)8-7-11-14-9-5-4-6-10-14/h4-6,9-11H2,1-3H3
InChIKeyFAZZDNXLFBPICL-UHFFFAOYSA-N
MW223.32 g/mol
LogP1.82
Rot. Bonds2

About (2-methyl-5-piperidin-1-ylpent-3-yn-2-yl) acetate

(2-methyl-5-piperidin-1-ylpent-3-yn-2-yl) acetate (PubChem CID 793969) has the molecular formula C13H21NO2 and a molecular weight of 223.32 g/mol. Its IUPAC name is (2-methyl-5-piperidin-1-ylpent-3-yn-2-yl) acetate.

Molecular Properties

Compound Name(2-methyl-5-piperidin-1-ylpent-3-yn-2-yl) acetate
PubChem CID793969
Molecular FormulaC13H21NO2
Molecular Weight223.32 g/mol
Exact Mass223.16
IUPAC Name(2-methyl-5-piperidin-1-ylpent-3-yn-2-yl) acetate
SMILESCC(=O)OC(C)(C)C#CCN1CCCCC1
InChIInChI=1S/C13H21NO2/c1-12(15)16-13(2,3)8-7-11-14-9-5-4-6-10-14/h4-6,9-11H2,1-3H3
InChIKeyFAZZDNXLFBPICL-UHFFFAOYSA-N
XLogP1.82
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
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 (2-methyl-5-piperidin-1-ylpent-3-yn-2-yl) acetate?
The IUPAC name of (2-methyl-5-piperidin-1-ylpent-3-yn-2-yl) acetate (CID 793969) is (2-methyl-5-piperidin-1-ylpent-3-yn-2-yl) acetate.
What is the SMILES notation for (2-methyl-5-piperidin-1-ylpent-3-yn-2-yl) acetate?
The canonical SMILES for (2-methyl-5-piperidin-1-ylpent-3-yn-2-yl) acetate is CC(=O)OC(C)(C)C#CCN1CCCCC1.
What is the InChIKey of (2-methyl-5-piperidin-1-ylpent-3-yn-2-yl) acetate?
The InChIKey is FAZZDNXLFBPICL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO2/c1-12(15)16-13(2,3)8-7-11-14-9-5-4-6-10-14/h4-6,9-11H2,1-3H3.
What are the key properties of (2-methyl-5-piperidin-1-ylpent-3-yn-2-yl) acetate?
(2-methyl-5-piperidin-1-ylpent-3-yn-2-yl) acetate has a molecular weight of 223.32 g/mol, XLogP of 1.82, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-5-piperidin-1-ylpent-3-yn-2-yl) acetate is sourced from PubChem (CID 793969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).