[1-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]piperidin-3-yl] acetate

C18H23NO4 — CID 174711850

IUPAC[1-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]piperidin-3-yl] acetate
SMILESCC(=O)OC1CCCN(C(C2=CC=CCC2)C2=COC=CO2)C1
InChIInChI=1S/C18H23NO4/c1-14(20)23-16-8-5-9-19(12-16)18(15-6-3-2-4-7-15)17-13-21-10-11-22-17/h2-3,6,10-11,13,16,18H,4-5,7-9,12H2,1H3
InChIKeyUBDYWOQLHLOYQW-UHFFFAOYSA-N
MW317.38 g/mol
LogP3.02
Rot. Bonds4

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

[1-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]piperidin-3-yl] acetate (PubChem CID 174711850) has the molecular formula C18H23NO4 and a molecular weight of 317.38 g/mol. Its IUPAC name is [1-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]piperidin-3-yl] acetate.

Molecular Properties

Compound Name[1-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]piperidin-3-yl] acetate
PubChem CID174711850
Molecular FormulaC18H23NO4
Molecular Weight317.38 g/mol
Exact Mass317.16
IUPAC Name[1-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]piperidin-3-yl] acetate
SMILESCC(=O)OC1CCCN(C(C2=CC=CCC2)C2=COC=CO2)C1
InChIInChI=1S/C18H23NO4/c1-14(20)23-16-8-5-9-19(12-16)18(15-6-3-2-4-7-15)17-13-21-10-11-22-17/h2-3,6,10-11,13,16,18H,4-5,7-9,12H2,1H3
InChIKeyUBDYWOQLHLOYQW-UHFFFAOYSA-N
XLogP3.02
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 ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [1-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]piperidin-3-yl] acetate?
The IUPAC name of [1-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]piperidin-3-yl] acetate (CID 174711850) is [1-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]piperidin-3-yl] acetate.
What is the SMILES notation for [1-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]piperidin-3-yl] acetate?
The canonical SMILES for [1-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]piperidin-3-yl] acetate is CC(=O)OC1CCCN(C(C2=CC=CCC2)C2=COC=CO2)C1.
What is the InChIKey of [1-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]piperidin-3-yl] acetate?
The InChIKey is UBDYWOQLHLOYQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO4/c1-14(20)23-16-8-5-9-19(12-16)18(15-6-3-2-4-7-15)17-13-21-10-11-22-17/h2-3,6,10-11,13,16,18H,4-5,7-9,12H2,1H3.
What are the key properties of [1-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]piperidin-3-yl] acetate?
[1-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]piperidin-3-yl] acetate has a molecular weight of 317.38 g/mol, XLogP of 3.02, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]piperidin-3-yl] acetate is sourced from PubChem (CID 174711850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).