ethynyl 3-piperidin-4-ylpropanoate

C10H15NO2 — CID 174561652

IUPACethynyl 3-piperidin-4-ylpropanoate
SMILESC#COC(=O)CCC1CCNCC1
InChIInChI=1S/C10H15NO2/c1-2-13-10(12)4-3-9-5-7-11-8-6-9/h1,9,11H,3-8H2
InChIKeyKGCUHSOWCRBTNI-UHFFFAOYSA-N
MW181.23 g/mol
LogP0.90
Rot. Bonds3

About ethynyl 3-piperidin-4-ylpropanoate

ethynyl 3-piperidin-4-ylpropanoate (PubChem CID 174561652) has the molecular formula C10H15NO2 and a molecular weight of 181.23 g/mol. Its IUPAC name is ethynyl 3-piperidin-4-ylpropanoate.

Molecular Properties

Compound Nameethynyl 3-piperidin-4-ylpropanoate
PubChem CID174561652
Molecular FormulaC10H15NO2
Molecular Weight181.23 g/mol
Exact Mass181.11
IUPAC Nameethynyl 3-piperidin-4-ylpropanoate
SMILESC#COC(=O)CCC1CCNCC1
InChIInChI=1S/C10H15NO2/c1-2-13-10(12)4-3-9-5-7-11-8-6-9/h1,9,11H,3-8H2
InChIKeyKGCUHSOWCRBTNI-UHFFFAOYSA-N
XLogP0.90
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.23
LogP ≤ 50.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-piperidin-4-ylpropanoate;hydrochloride
CID 23062703
propanoyl 3-piperidin-4-ylpropanoate;hydrochloride
CID 174378538
piperidin-4-yl 3-cyclopropylpropanoate
CID 158472196
ethyl 3-(azepan-4-yl)propanoate;hydrochloride
CID 126845771
1-piperidin-4-ylhept-5-yn-3-one
CID 116563317
2,2-dimethylpentan-3-yl 3-piperidin-4-ylpropanoate
CID 71063287
(4-fluorophenyl) 3-piperidin-4-ylpropanoate
CID 117125845
1-amino-4-piperidin-4-ylbutan-2-one
CID 56994536
2-piperidin-4-ylethyl butanoate
CID 174737441
4-oxo-4-(2-piperidin-4-ylethoxy)butanoic acid
CID 175797428
2-(diethylamino)ethyl 3-piperidin-4-ylpropanoate;dihydrochloride
CID 131858012
2-(diethylamino)ethyl 3-piperidin-4-ylpropanoate;hydrochloride
CID 54603666

Frequently Asked Questions

What is the IUPAC name of ethynyl 3-piperidin-4-ylpropanoate?
The IUPAC name of ethynyl 3-piperidin-4-ylpropanoate (CID 174561652) is ethynyl 3-piperidin-4-ylpropanoate.
What is the SMILES notation for ethynyl 3-piperidin-4-ylpropanoate?
The canonical SMILES for ethynyl 3-piperidin-4-ylpropanoate is C#COC(=O)CCC1CCNCC1.
What is the InChIKey of ethynyl 3-piperidin-4-ylpropanoate?
The InChIKey is KGCUHSOWCRBTNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO2/c1-2-13-10(12)4-3-9-5-7-11-8-6-9/h1,9,11H,3-8H2.
What are the key properties of ethynyl 3-piperidin-4-ylpropanoate?
ethynyl 3-piperidin-4-ylpropanoate has a molecular weight of 181.23 g/mol, XLogP of 0.90, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethynyl 3-piperidin-4-ylpropanoate is sourced from PubChem (CID 174561652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).