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

C19H24FNO4 — CID 91507878

IUPACmethyl 1-[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethyl]-3-fluoropiperidine-3-carboxylate
SMILESCOC(=O)C1(F)CCCN(C(CC2=CC=CCC2)C2=COC=CO2)C1
InChIInChI=1S/C19H24FNO4/c1-23-18(22)19(20)8-5-9-21(14-19)16(17-13-24-10-11-25-17)12-15-6-3-2-4-7-15/h2-3,6,10-11,13,16H,4-5,7-9,12,14H2,1H3
InChIKeyPTEXKKBYFVBLCM-UHFFFAOYSA-N
MW349.40 g/mol
LogP3.36
Rot. Bonds5

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

methyl 1-[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethyl]-3-fluoropiperidine-3-carboxylate (PubChem CID 91507878) has the molecular formula C19H24FNO4 and a molecular weight of 349.40 g/mol. Its IUPAC name is methyl 1-[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethyl]-3-fluoropiperidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethyl]-3-fluoropiperidine-3-carboxylate
PubChem CID91507878
Molecular FormulaC19H24FNO4
Molecular Weight349.40 g/mol
Exact Mass349.17
IUPAC Namemethyl 1-[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethyl]-3-fluoropiperidine-3-carboxylate
SMILESCOC(=O)C1(F)CCCN(C(CC2=CC=CCC2)C2=COC=CO2)C1
InChIInChI=1S/C19H24FNO4/c1-23-18(22)19(20)8-5-9-21(14-19)16(17-13-24-10-11-25-17)12-15-6-3-2-4-7-15/h2-3,6,10-11,13,16H,4-5,7-9,12,14H2,1H3
InChIKeyPTEXKKBYFVBLCM-UHFFFAOYSA-N
XLogP3.36
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.40
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethyl]-3-fluoropiperidine-3-carboxylate?
The IUPAC name of methyl 1-[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethyl]-3-fluoropiperidine-3-carboxylate (CID 91507878) is methyl 1-[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethyl]-3-fluoropiperidine-3-carboxylate.
What is the SMILES notation for methyl 1-[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethyl]-3-fluoropiperidine-3-carboxylate?
The canonical SMILES for methyl 1-[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethyl]-3-fluoropiperidine-3-carboxylate is COC(=O)C1(F)CCCN(C(CC2=CC=CCC2)C2=COC=CO2)C1.
What is the InChIKey of methyl 1-[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethyl]-3-fluoropiperidine-3-carboxylate?
The InChIKey is PTEXKKBYFVBLCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24FNO4/c1-23-18(22)19(20)8-5-9-21(14-19)16(17-13-24-10-11-25-17)12-15-6-3-2-4-7-15/h2-3,6,10-11,13,16H,4-5,7-9,12,14H2,1H3.
What are the key properties of methyl 1-[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethyl]-3-fluoropiperidine-3-carboxylate?
methyl 1-[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethyl]-3-fluoropiperidine-3-carboxylate has a molecular weight of 349.40 g/mol, XLogP of 3.36, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethyl]-3-fluoropiperidine-3-carboxylate is sourced from PubChem (CID 91507878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).