(4-ethynyl-1,3,5-trimethylpiperidin-4-yl) acetate

C12H19NO2 — CID 3106172

IUPAC(4-ethynyl-1,3,5-trimethylpiperidin-4-yl) acetate
SMILESC#CC1(OC(C)=O)C(C)CN(C)CC1C
InChIInChI=1S/C12H19NO2/c1-6-12(15-11(4)14)9(2)7-13(5)8-10(12)3/h1,9-10H,7-8H2,2-5H3
InChIKeyLJPFJBZEBWERDG-UHFFFAOYSA-N
MW209.29 g/mol
LogP1.14
Rot. Bonds1

About (4-ethynyl-1,3,5-trimethylpiperidin-4-yl) acetate

(4-ethynyl-1,3,5-trimethylpiperidin-4-yl) acetate (PubChem CID 3106172) has the molecular formula C12H19NO2 and a molecular weight of 209.29 g/mol. Its IUPAC name is (4-ethynyl-1,3,5-trimethylpiperidin-4-yl) acetate.

Molecular Properties

Compound Name(4-ethynyl-1,3,5-trimethylpiperidin-4-yl) acetate
PubChem CID3106172
Molecular FormulaC12H19NO2
Molecular Weight209.29 g/mol
Exact Mass209.14
IUPAC Name(4-ethynyl-1,3,5-trimethylpiperidin-4-yl) acetate
SMILESC#CC1(OC(C)=O)C(C)CN(C)CC1C
InChIInChI=1S/C12H19NO2/c1-6-12(15-11(4)14)9(2)7-13(5)8-10(12)3/h1,9-10H,7-8H2,2-5H3
InChIKeyLJPFJBZEBWERDG-UHFFFAOYSA-N
XLogP1.14
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.29
LogP ≤ 51.14
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 (4-ethynyl-1,3,5-trimethylpiperidin-4-yl) acetate?
The IUPAC name of (4-ethynyl-1,3,5-trimethylpiperidin-4-yl) acetate (CID 3106172) is (4-ethynyl-1,3,5-trimethylpiperidin-4-yl) acetate.
What is the SMILES notation for (4-ethynyl-1,3,5-trimethylpiperidin-4-yl) acetate?
The canonical SMILES for (4-ethynyl-1,3,5-trimethylpiperidin-4-yl) acetate is C#CC1(OC(C)=O)C(C)CN(C)CC1C.
What is the InChIKey of (4-ethynyl-1,3,5-trimethylpiperidin-4-yl) acetate?
The InChIKey is LJPFJBZEBWERDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO2/c1-6-12(15-11(4)14)9(2)7-13(5)8-10(12)3/h1,9-10H,7-8H2,2-5H3.
What are the key properties of (4-ethynyl-1,3,5-trimethylpiperidin-4-yl) acetate?
(4-ethynyl-1,3,5-trimethylpiperidin-4-yl) acetate has a molecular weight of 209.29 g/mol, XLogP of 1.14, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethynyl-1,3,5-trimethylpiperidin-4-yl) acetate is sourced from PubChem (CID 3106172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).