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

C18H23NO4 — CID 66726891

IUPACmethyl 1-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]piperidine-3-carboxylate
SMILESCOC(=O)C1CCCN(C(C2=CC=CCC2)C2=COC=CO2)C1
InChIInChI=1S/C18H23NO4/c1-21-18(20)15-8-5-9-19(12-15)17(14-6-3-2-4-7-14)16-13-22-10-11-23-16/h2-3,6,10-11,13,15,17H,4-5,7-9,12H2,1H3
InChIKeyFKQXZTYIQGSCTK-UHFFFAOYSA-N
MW317.38 g/mol
LogP2.88
Rot. Bonds4

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

methyl 1-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]piperidine-3-carboxylate (PubChem CID 66726891) has the molecular formula C18H23NO4 and a molecular weight of 317.38 g/mol. Its IUPAC name is methyl 1-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]piperidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]piperidine-3-carboxylate
PubChem CID66726891
Molecular FormulaC18H23NO4
Molecular Weight317.38 g/mol
Exact Mass317.16
IUPAC Namemethyl 1-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]piperidine-3-carboxylate
SMILESCOC(=O)C1CCCN(C(C2=CC=CCC2)C2=COC=CO2)C1
InChIInChI=1S/C18H23NO4/c1-21-18(20)15-8-5-9-19(12-15)17(14-6-3-2-4-7-14)16-13-22-10-11-23-16/h2-3,6,10-11,13,15,17H,4-5,7-9,12H2,1H3
InChIKeyFKQXZTYIQGSCTK-UHFFFAOYSA-N
XLogP2.88
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.38
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]piperidine-3-carboxylate?
The IUPAC name of methyl 1-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]piperidine-3-carboxylate (CID 66726891) is methyl 1-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]piperidine-3-carboxylate.
What is the SMILES notation for methyl 1-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]piperidine-3-carboxylate?
The canonical SMILES for methyl 1-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]piperidine-3-carboxylate is COC(=O)C1CCCN(C(C2=CC=CCC2)C2=COC=CO2)C1.
What is the InChIKey of methyl 1-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]piperidine-3-carboxylate?
The InChIKey is FKQXZTYIQGSCTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO4/c1-21-18(20)15-8-5-9-19(12-15)17(14-6-3-2-4-7-14)16-13-22-10-11-23-16/h2-3,6,10-11,13,15,17H,4-5,7-9,12H2,1H3.
What are the key properties of methyl 1-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]piperidine-3-carboxylate?
methyl 1-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]piperidine-3-carboxylate has a molecular weight of 317.38 g/mol, XLogP of 2.88, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]piperidine-3-carboxylate is sourced from PubChem (CID 66726891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).