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

C18H22FNO4 — CID 66727151

IUPACmethyl 1-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-3-fluoropiperidine-3-carboxylate
SMILESCOC(=O)C1(F)CCCN(C(C2=CC=CCC2)C2=COC=CO2)C1
InChIInChI=1S/C18H22FNO4/c1-22-17(21)18(19)8-5-9-20(13-18)16(14-6-3-2-4-7-14)15-12-23-10-11-24-15/h2-3,6,10-12,16H,4-5,7-9,13H2,1H3
InChIKeyHYZVCFGZOHNPRS-UHFFFAOYSA-N
MW335.38 g/mol
LogP2.97
Rot. Bonds4

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

methyl 1-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-3-fluoropiperidine-3-carboxylate (PubChem CID 66727151) has the molecular formula C18H22FNO4 and a molecular weight of 335.38 g/mol. Its IUPAC name is methyl 1-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-3-fluoropiperidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-3-fluoropiperidine-3-carboxylate
PubChem CID66727151
Molecular FormulaC18H22FNO4
Molecular Weight335.38 g/mol
Exact Mass335.15
IUPAC Namemethyl 1-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-3-fluoropiperidine-3-carboxylate
SMILESCOC(=O)C1(F)CCCN(C(C2=CC=CCC2)C2=COC=CO2)C1
InChIInChI=1S/C18H22FNO4/c1-22-17(21)18(19)8-5-9-20(13-18)16(14-6-3-2-4-7-14)15-12-23-10-11-24-15/h2-3,6,10-12,16H,4-5,7-9,13H2,1H3
InChIKeyHYZVCFGZOHNPRS-UHFFFAOYSA-N
XLogP2.97
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.38
LogP ≤ 52.97
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]-3-fluoropiperidine-3-carboxylate?
The IUPAC name of methyl 1-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-3-fluoropiperidine-3-carboxylate (CID 66727151) is methyl 1-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-3-fluoropiperidine-3-carboxylate.
What is the SMILES notation for methyl 1-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-3-fluoropiperidine-3-carboxylate?
The canonical SMILES for methyl 1-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-3-fluoropiperidine-3-carboxylate is COC(=O)C1(F)CCCN(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]-3-fluoropiperidine-3-carboxylate?
The InChIKey is HYZVCFGZOHNPRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22FNO4/c1-22-17(21)18(19)8-5-9-20(13-18)16(14-6-3-2-4-7-14)15-12-23-10-11-24-15/h2-3,6,10-12,16H,4-5,7-9,13H2,1H3.
What are the key properties of methyl 1-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-3-fluoropiperidine-3-carboxylate?
methyl 1-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-3-fluoropiperidine-3-carboxylate has a molecular weight of 335.38 g/mol, XLogP of 2.97, 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]-3-fluoropiperidine-3-carboxylate is sourced from PubChem (CID 66727151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).