ethyl 4-[3-(3-fluorophenyl)prop-2-ynylidene]piperidine-1-carboxylate

C17H18FNO2 — CID 155537411

IUPACethyl 4-[3-(3-fluorophenyl)prop-2-ynylidene]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(=CC#Cc2cccc(F)c2)CC1
InChIInChI=1S/C17H18FNO2/c1-2-21-17(20)19-11-9-14(10-12-19)5-3-6-15-7-4-8-16(18)13-15/h4-5,7-8,13H,2,9-12H2,1H3
InChIKeyZOPXFORFWFSWGB-UHFFFAOYSA-N
MW287.33 g/mol
LogP3.36
Rot. Bonds1

About ethyl 4-[3-(3-fluorophenyl)prop-2-ynylidene]piperidine-1-carboxylate

ethyl 4-[3-(3-fluorophenyl)prop-2-ynylidene]piperidine-1-carboxylate (PubChem CID 155537411) has the molecular formula C17H18FNO2 and a molecular weight of 287.33 g/mol. Its IUPAC name is ethyl 4-[3-(3-fluorophenyl)prop-2-ynylidene]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[3-(3-fluorophenyl)prop-2-ynylidene]piperidine-1-carboxylate
PubChem CID155537411
Molecular FormulaC17H18FNO2
Molecular Weight287.33 g/mol
Exact Mass287.13
IUPAC Nameethyl 4-[3-(3-fluorophenyl)prop-2-ynylidene]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(=CC#Cc2cccc(F)c2)CC1
InChIInChI=1S/C17H18FNO2/c1-2-21-17(20)19-11-9-14(10-12-19)5-3-6-15-7-4-8-16(18)13-15/h4-5,7-8,13H,2,9-12H2,1H3
InChIKeyZOPXFORFWFSWGB-UHFFFAOYSA-N
XLogP3.36
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.33
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze ethyl 4-[3-(3-fluorophenyl)prop-2-ynylidene]piperidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-(3-fluorophenyl)prop-2-ynylidene]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[3-(3-fluorophenyl)prop-2-ynylidene]piperidine-1-carboxylate (CID 155537411) is ethyl 4-[3-(3-fluorophenyl)prop-2-ynylidene]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[3-(3-fluorophenyl)prop-2-ynylidene]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[3-(3-fluorophenyl)prop-2-ynylidene]piperidine-1-carboxylate is CCOC(=O)N1CCC(=CC#Cc2cccc(F)c2)CC1.
What is the InChIKey of ethyl 4-[3-(3-fluorophenyl)prop-2-ynylidene]piperidine-1-carboxylate?
The InChIKey is ZOPXFORFWFSWGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FNO2/c1-2-21-17(20)19-11-9-14(10-12-19)5-3-6-15-7-4-8-16(18)13-15/h4-5,7-8,13H,2,9-12H2,1H3.
What are the key properties of ethyl 4-[3-(3-fluorophenyl)prop-2-ynylidene]piperidine-1-carboxylate?
ethyl 4-[3-(3-fluorophenyl)prop-2-ynylidene]piperidine-1-carboxylate has a molecular weight of 287.33 g/mol, XLogP of 3.36, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-(3-fluorophenyl)prop-2-ynylidene]piperidine-1-carboxylate is sourced from PubChem (CID 155537411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).