methyl 6-(4-ethynylpiperidin-1-yl)hexanoate

C14H23NO2 — CID 168946344

IUPACmethyl 6-(4-ethynylpiperidin-1-yl)hexanoate
SMILESC#CC1CCN(CCCCCC(=O)OC)CC1
InChIInChI=1S/C14H23NO2/c1-3-13-8-11-15(12-9-13)10-6-4-5-7-14(16)17-2/h1,13H,4-12H2,2H3
InChIKeyYJQJUMCNUOJISJ-UHFFFAOYSA-N
MW237.34 g/mol
LogP2.07
Rot. Bonds6

About methyl 6-(4-ethynylpiperidin-1-yl)hexanoate

methyl 6-(4-ethynylpiperidin-1-yl)hexanoate (PubChem CID 168946344) has the molecular formula C14H23NO2 and a molecular weight of 237.34 g/mol. Its IUPAC name is methyl 6-(4-ethynylpiperidin-1-yl)hexanoate.

Molecular Properties

Compound Namemethyl 6-(4-ethynylpiperidin-1-yl)hexanoate
PubChem CID168946344
Molecular FormulaC14H23NO2
Molecular Weight237.34 g/mol
Exact Mass237.17
IUPAC Namemethyl 6-(4-ethynylpiperidin-1-yl)hexanoate
SMILESC#CC1CCN(CCCCCC(=O)OC)CC1
InChIInChI=1S/C14H23NO2/c1-3-13-8-11-15(12-9-13)10-6-4-5-7-14(16)17-2/h1,13H,4-12H2,2H3
InChIKeyYJQJUMCNUOJISJ-UHFFFAOYSA-N
XLogP2.07
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.34
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-(4-aminopiperidin-1-yl)butanoate
CID 43556647
methyl 4-(azocan-1-yl)butanoate
CID 43377737
methyl 3-(4-cyanopiperidin-1-yl)propanoate
CID 62077331
methyl 4-(3-methoxypyrrolidin-1-yl)butanoate
CID 103535204
methyl 4-(4-cyclopropylpiperazin-1-yl)butanoate
CID 61441517
ethane;methyl 4-(4-methylpiperazin-1-yl)butanoate
CID 171562662
methyl 3-[4-(3-pyrrolidin-1-ylpropyl)piperazin-1-yl]propanoate
CID 115537132
bis(dimethyl decanedioate);dimethyl hexanedioate
CID 90703426
dimethyl dotriacontanedioate
CID 14325565
dimethyl tricosanedioate
CID 12632762
methyl 3-[4-(5-hydroxypentyl)piperazin-1-yl]propanoate
CID 78918620
methyl 3-[4-(6-hydroxyhexyl)piperazin-1-yl]propanoate
CID 113252132

Frequently Asked Questions

What is the IUPAC name of methyl 6-(4-ethynylpiperidin-1-yl)hexanoate?
The IUPAC name of methyl 6-(4-ethynylpiperidin-1-yl)hexanoate (CID 168946344) is methyl 6-(4-ethynylpiperidin-1-yl)hexanoate.
What is the SMILES notation for methyl 6-(4-ethynylpiperidin-1-yl)hexanoate?
The canonical SMILES for methyl 6-(4-ethynylpiperidin-1-yl)hexanoate is C#CC1CCN(CCCCCC(=O)OC)CC1.
What is the InChIKey of methyl 6-(4-ethynylpiperidin-1-yl)hexanoate?
The InChIKey is YJQJUMCNUOJISJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO2/c1-3-13-8-11-15(12-9-13)10-6-4-5-7-14(16)17-2/h1,13H,4-12H2,2H3.
What are the key properties of methyl 6-(4-ethynylpiperidin-1-yl)hexanoate?
methyl 6-(4-ethynylpiperidin-1-yl)hexanoate has a molecular weight of 237.34 g/mol, XLogP of 2.07, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-(4-ethynylpiperidin-1-yl)hexanoate is sourced from PubChem (CID 168946344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).