ethyl 1-[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethyl]-3-fluoropiperidine-3-carboxylate

C20H26FNO4 — CID 90997256

IUPACethyl 1-[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethyl]-3-fluoropiperidine-3-carboxylate
SMILESCCOC(=O)C1(F)CCCN(C(CC2=CC=CCC2)C2=COC=CO2)C1
InChIInChI=1S/C20H26FNO4/c1-2-25-19(23)20(21)9-6-10-22(15-20)17(18-14-24-11-12-26-18)13-16-7-4-3-5-8-16/h3-4,7,11-12,14,17H,2,5-6,8-10,13,15H2,1H3
InChIKeyZXMDOBMXYVQPTN-UHFFFAOYSA-N
MW363.43 g/mol
LogP3.75
Rot. Bonds6

About ethyl 1-[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethyl]-3-fluoropiperidine-3-carboxylate

ethyl 1-[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethyl]-3-fluoropiperidine-3-carboxylate (PubChem CID 90997256) has the molecular formula C20H26FNO4 and a molecular weight of 363.43 g/mol. Its IUPAC name is ethyl 1-[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethyl]-3-fluoropiperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethyl]-3-fluoropiperidine-3-carboxylate
PubChem CID90997256
Molecular FormulaC20H26FNO4
Molecular Weight363.43 g/mol
Exact Mass363.18
IUPAC Nameethyl 1-[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethyl]-3-fluoropiperidine-3-carboxylate
SMILESCCOC(=O)C1(F)CCCN(C(CC2=CC=CCC2)C2=COC=CO2)C1
InChIInChI=1S/C20H26FNO4/c1-2-25-19(23)20(21)9-6-10-22(15-20)17(18-14-24-11-12-26-18)13-16-7-4-3-5-8-16/h3-4,7,11-12,14,17H,2,5-6,8-10,13,15H2,1H3
InChIKeyZXMDOBMXYVQPTN-UHFFFAOYSA-N
XLogP3.75
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.43
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl 1-[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethyl]-3-fluoropiperidine-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethyl]-3-fluoropiperidine-3-carboxylate?
The IUPAC name of ethyl 1-[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethyl]-3-fluoropiperidine-3-carboxylate (CID 90997256) is ethyl 1-[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethyl]-3-fluoropiperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethyl]-3-fluoropiperidine-3-carboxylate?
The canonical SMILES for ethyl 1-[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethyl]-3-fluoropiperidine-3-carboxylate is CCOC(=O)C1(F)CCCN(C(CC2=CC=CCC2)C2=COC=CO2)C1.
What is the InChIKey of ethyl 1-[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethyl]-3-fluoropiperidine-3-carboxylate?
The InChIKey is ZXMDOBMXYVQPTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26FNO4/c1-2-25-19(23)20(21)9-6-10-22(15-20)17(18-14-24-11-12-26-18)13-16-7-4-3-5-8-16/h3-4,7,11-12,14,17H,2,5-6,8-10,13,15H2,1H3.
What are the key properties of ethyl 1-[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethyl]-3-fluoropiperidine-3-carboxylate?
ethyl 1-[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethyl]-3-fluoropiperidine-3-carboxylate has a molecular weight of 363.43 g/mol, XLogP of 3.75, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethyl]-3-fluoropiperidine-3-carboxylate is sourced from PubChem (CID 90997256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).