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

C20H27NO4 — CID 91541677

IUPACethyl 1-[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(C(CC2=CC=CCC2)C2=COC=CO2)C1
InChIInChI=1S/C20H27NO4/c1-2-24-20(22)17-9-6-10-21(14-17)18(19-15-23-11-12-25-19)13-16-7-4-3-5-8-16/h3-4,7,11-12,15,17-18H,2,5-6,8-10,13-14H2,1H3
InChIKeyYYHHSUACFSPUTA-UHFFFAOYSA-N
MW345.44 g/mol
LogP3.66
Rot. Bonds6

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

ethyl 1-[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethyl]piperidine-3-carboxylate (PubChem CID 91541677) has the molecular formula C20H27NO4 and a molecular weight of 345.44 g/mol. Its IUPAC name is ethyl 1-[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethyl]piperidine-3-carboxylate
PubChem CID91541677
Molecular FormulaC20H27NO4
Molecular Weight345.44 g/mol
Exact Mass345.19
IUPAC Nameethyl 1-[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(C(CC2=CC=CCC2)C2=COC=CO2)C1
InChIInChI=1S/C20H27NO4/c1-2-24-20(22)17-9-6-10-21(14-17)18(19-15-23-11-12-25-19)13-16-7-4-3-5-8-16/h3-4,7,11-12,15,17-18H,2,5-6,8-10,13-14H2,1H3
InChIKeyYYHHSUACFSPUTA-UHFFFAOYSA-N
XLogP3.66
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.44
LogP ≤ 53.66
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]piperidine-3-carboxylate with MolForge

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Related Compounds

ethyl 1-(1-aminopropan-2-yl)piperidine-3-carboxylate
CID 63383254
ethyl 1-(1-ethoxy-1-oxobutan-2-yl)piperidine-3-carboxylate
CID 64663416
ethyl 1-(4-ethoxy-4-oxobutan-2-yl)piperidine-3-carboxylate
CID 62028790
ethyl (3R)-1-(4-ethoxy-4-oxobutan-2-yl)piperidine-3-carboxylate
CID 115538013
ethyl (3S)-1-[1-(carbamoylamino)-1-oxopropan-2-yl]piperidine-3-carboxylate
CID 81360759
2-[(3R)-3-ethoxycarbonylpiperidin-1-yl]pentanoic acid
CID 83043141
ethyl (3S)-1-[1-(dimethylamino)-1-oxopropan-2-yl]piperidine-3-carboxylate
CID 81338312
ethyl 1-[cyano-(4-methylphenyl)methyl]piperidine-3-carboxylate
CID 84756609
ethyl (3R)-1-(4-methoxy-4-oxobutan-2-yl)piperidine-3-carboxylate
CID 113331162
ethyl (3R)-1-methylpiperidine-3-carboxylate
CID 736036
ethyl (3S)-1-hydroxypiperidine-3-carboxylate
CID 142359331
2-(3-ethoxycarbonylpiperidin-1-yl)-2-(1H-pyrrol-2-yl)acetic acid
CID 84748747

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]piperidine-3-carboxylate?
The IUPAC name of ethyl 1-[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethyl]piperidine-3-carboxylate (CID 91541677) is ethyl 1-[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl 1-[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethyl]piperidine-3-carboxylate is CCOC(=O)C1CCCN(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]piperidine-3-carboxylate?
The InChIKey is YYHHSUACFSPUTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27NO4/c1-2-24-20(22)17-9-6-10-21(14-17)18(19-15-23-11-12-25-19)13-16-7-4-3-5-8-16/h3-4,7,11-12,15,17-18H,2,5-6,8-10,13-14H2,1H3.
What are the key properties of ethyl 1-[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethyl]piperidine-3-carboxylate?
ethyl 1-[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethyl]piperidine-3-carboxylate has a molecular weight of 345.44 g/mol, XLogP of 3.66, 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]piperidine-3-carboxylate is sourced from PubChem (CID 91541677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).