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

C20H27NO4 — CID 66726789

IUPACethyl 1-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-3-methylpiperidine-3-carboxylate
SMILESCCOC(=O)C1(C)CCCN(C(C2=CC=CCC2)C2=COC=CO2)C1
InChIInChI=1S/C20H27NO4/c1-3-24-19(22)20(2)10-7-11-21(15-20)18(16-8-5-4-6-9-16)17-14-23-12-13-25-17/h4-5,8,12-14,18H,3,6-7,9-11,15H2,1-2H3
InChIKeyGHIKNVYVDATKFS-UHFFFAOYSA-N
MW345.44 g/mol
LogP3.66
Rot. Bonds5

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

ethyl 1-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-3-methylpiperidine-3-carboxylate (PubChem CID 66726789) has the molecular formula C20H27NO4 and a molecular weight of 345.44 g/mol. Its IUPAC name is ethyl 1-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-3-methylpiperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-3-methylpiperidine-3-carboxylate
PubChem CID66726789
Molecular FormulaC20H27NO4
Molecular Weight345.44 g/mol
Exact Mass345.19
IUPAC Nameethyl 1-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-3-methylpiperidine-3-carboxylate
SMILESCCOC(=O)C1(C)CCCN(C(C2=CC=CCC2)C2=COC=CO2)C1
InChIInChI=1S/C20H27NO4/c1-3-24-19(22)20(2)10-7-11-21(15-20)18(16-8-5-4-6-9-16)17-14-23-12-13-25-17/h4-5,8,12-14,18H,3,6-7,9-11,15H2,1-2H3
InChIKeyGHIKNVYVDATKFS-UHFFFAOYSA-N
XLogP3.66
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
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-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-3-methylpiperidine-3-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 1-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-3-methylpiperidine-3-carboxylate?
The IUPAC name of ethyl 1-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-3-methylpiperidine-3-carboxylate (CID 66726789) is ethyl 1-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-3-methylpiperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-3-methylpiperidine-3-carboxylate?
The canonical SMILES for ethyl 1-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-3-methylpiperidine-3-carboxylate is CCOC(=O)C1(C)CCCN(C(C2=CC=CCC2)C2=COC=CO2)C1.
What is the InChIKey of ethyl 1-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-3-methylpiperidine-3-carboxylate?
The InChIKey is GHIKNVYVDATKFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27NO4/c1-3-24-19(22)20(2)10-7-11-21(15-20)18(16-8-5-4-6-9-16)17-14-23-12-13-25-17/h4-5,8,12-14,18H,3,6-7,9-11,15H2,1-2H3.
What are the key properties of ethyl 1-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-3-methylpiperidine-3-carboxylate?
ethyl 1-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-3-methylpiperidine-3-carboxylate has a molecular weight of 345.44 g/mol, XLogP of 3.66, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-3-methylpiperidine-3-carboxylate is sourced from PubChem (CID 66726789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).