methyl 2-[5-(4-ethynylphenyl)piperidin-3-yl]acetate

C16H19NO2 — CID 163370880

IUPACmethyl 2-[5-(4-ethynylphenyl)piperidin-3-yl]acetate
SMILESC#Cc1ccc(C2CNCC(CC(=O)OC)C2)cc1
InChIInChI=1S/C16H19NO2/c1-3-12-4-6-14(7-5-12)15-8-13(10-17-11-15)9-16(18)19-2/h1,4-7,13,15,17H,8-11H2,2H3
InChIKeyGHBAIUMXTZZIDO-UHFFFAOYSA-N
MW257.33 g/mol
LogP1.92
Rot. Bonds3

About methyl 2-[5-(4-ethynylphenyl)piperidin-3-yl]acetate

methyl 2-[5-(4-ethynylphenyl)piperidin-3-yl]acetate (PubChem CID 163370880) has the molecular formula C16H19NO2 and a molecular weight of 257.33 g/mol. Its IUPAC name is methyl 2-[5-(4-ethynylphenyl)piperidin-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[5-(4-ethynylphenyl)piperidin-3-yl]acetate
PubChem CID163370880
Molecular FormulaC16H19NO2
Molecular Weight257.33 g/mol
Exact Mass257.14
IUPAC Namemethyl 2-[5-(4-ethynylphenyl)piperidin-3-yl]acetate
SMILESC#Cc1ccc(C2CNCC(CC(=O)OC)C2)cc1
InChIInChI=1S/C16H19NO2/c1-3-12-4-6-14(7-5-12)15-8-13(10-17-11-15)9-16(18)19-2/h1,4-7,13,15,17H,8-11H2,2H3
InChIKeyGHBAIUMXTZZIDO-UHFFFAOYSA-N
XLogP1.92
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 51.92
H-Bond Donors ≤ 51
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 methyl 2-[5-(4-ethynylphenyl)piperidin-3-yl]acetate?
The IUPAC name of methyl 2-[5-(4-ethynylphenyl)piperidin-3-yl]acetate (CID 163370880) is methyl 2-[5-(4-ethynylphenyl)piperidin-3-yl]acetate.
What is the SMILES notation for methyl 2-[5-(4-ethynylphenyl)piperidin-3-yl]acetate?
The canonical SMILES for methyl 2-[5-(4-ethynylphenyl)piperidin-3-yl]acetate is C#Cc1ccc(C2CNCC(CC(=O)OC)C2)cc1.
What is the InChIKey of methyl 2-[5-(4-ethynylphenyl)piperidin-3-yl]acetate?
The InChIKey is GHBAIUMXTZZIDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO2/c1-3-12-4-6-14(7-5-12)15-8-13(10-17-11-15)9-16(18)19-2/h1,4-7,13,15,17H,8-11H2,2H3.
What are the key properties of methyl 2-[5-(4-ethynylphenyl)piperidin-3-yl]acetate?
methyl 2-[5-(4-ethynylphenyl)piperidin-3-yl]acetate has a molecular weight of 257.33 g/mol, XLogP of 1.92, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-(4-ethynylphenyl)piperidin-3-yl]acetate is sourced from PubChem (CID 163370880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).