ethyl 4-(3-pyridin-2-ylprop-2-ynylidene)piperidine-1-carboxylate

C16H18N2O2 — CID 155535743

IUPACethyl 4-(3-pyridin-2-ylprop-2-ynylidene)piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(=CC#Cc2ccccn2)CC1
InChIInChI=1S/C16H18N2O2/c1-2-20-16(19)18-12-9-14(10-13-18)6-5-8-15-7-3-4-11-17-15/h3-4,6-7,11H,2,9-10,12-13H2,1H3
InChIKeyLMYITNSUMJTWHP-UHFFFAOYSA-N
MW270.33 g/mol
LogP2.61
Rot. Bonds1

About ethyl 4-(3-pyridin-2-ylprop-2-ynylidene)piperidine-1-carboxylate

ethyl 4-(3-pyridin-2-ylprop-2-ynylidene)piperidine-1-carboxylate (PubChem CID 155535743) has the molecular formula C16H18N2O2 and a molecular weight of 270.33 g/mol. Its IUPAC name is ethyl 4-(3-pyridin-2-ylprop-2-ynylidene)piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-(3-pyridin-2-ylprop-2-ynylidene)piperidine-1-carboxylate
PubChem CID155535743
Molecular FormulaC16H18N2O2
Molecular Weight270.33 g/mol
Exact Mass270.14
IUPAC Nameethyl 4-(3-pyridin-2-ylprop-2-ynylidene)piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(=CC#Cc2ccccn2)CC1
InChIInChI=1S/C16H18N2O2/c1-2-20-16(19)18-12-9-14(10-13-18)6-5-8-15-7-3-4-11-17-15/h3-4,6-7,11H,2,9-10,12-13H2,1H3
InChIKeyLMYITNSUMJTWHP-UHFFFAOYSA-N
XLogP2.61
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.33
LogP ≤ 52.61
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 ethyl 4-(3-pyridin-2-ylprop-2-ynylidene)piperidine-1-carboxylate?
The IUPAC name of ethyl 4-(3-pyridin-2-ylprop-2-ynylidene)piperidine-1-carboxylate (CID 155535743) is ethyl 4-(3-pyridin-2-ylprop-2-ynylidene)piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-(3-pyridin-2-ylprop-2-ynylidene)piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-(3-pyridin-2-ylprop-2-ynylidene)piperidine-1-carboxylate is CCOC(=O)N1CCC(=CC#Cc2ccccn2)CC1.
What is the InChIKey of ethyl 4-(3-pyridin-2-ylprop-2-ynylidene)piperidine-1-carboxylate?
The InChIKey is LMYITNSUMJTWHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O2/c1-2-20-16(19)18-12-9-14(10-13-18)6-5-8-15-7-3-4-11-17-15/h3-4,6-7,11H,2,9-10,12-13H2,1H3.
What are the key properties of ethyl 4-(3-pyridin-2-ylprop-2-ynylidene)piperidine-1-carboxylate?
ethyl 4-(3-pyridin-2-ylprop-2-ynylidene)piperidine-1-carboxylate has a molecular weight of 270.33 g/mol, XLogP of 2.61, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(3-pyridin-2-ylprop-2-ynylidene)piperidine-1-carboxylate is sourced from PubChem (CID 155535743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).