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

C19H24FNO4 — CID 66727147

IUPACethyl 1-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-3-fluoropiperidine-3-carboxylate
SMILESCCOC(=O)C1(F)CCCN(C(C2=CC=CCC2)C2=COC=CO2)C1
InChIInChI=1S/C19H24FNO4/c1-2-24-18(22)19(20)9-6-10-21(14-19)17(15-7-4-3-5-8-15)16-13-23-11-12-25-16/h3-4,7,11-13,17H,2,5-6,8-10,14H2,1H3
InChIKeyJHQKGAJFDVRVRS-UHFFFAOYSA-N
MW349.40 g/mol
LogP3.36
Rot. Bonds5

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

ethyl 1-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-3-fluoropiperidine-3-carboxylate (PubChem CID 66727147) has the molecular formula C19H24FNO4 and a molecular weight of 349.40 g/mol. Its IUPAC name is ethyl 1-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-3-fluoropiperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-3-fluoropiperidine-3-carboxylate
PubChem CID66727147
Molecular FormulaC19H24FNO4
Molecular Weight349.40 g/mol
Exact Mass349.17
IUPAC Nameethyl 1-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-3-fluoropiperidine-3-carboxylate
SMILESCCOC(=O)C1(F)CCCN(C(C2=CC=CCC2)C2=COC=CO2)C1
InChIInChI=1S/C19H24FNO4/c1-2-24-18(22)19(20)9-6-10-21(14-19)17(15-7-4-3-5-8-15)16-13-23-11-12-25-16/h3-4,7,11-13,17H,2,5-6,8-10,14H2,1H3
InChIKeyJHQKGAJFDVRVRS-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

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-3-fluoropiperidine-3-carboxylate?
The IUPAC name of ethyl 1-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-3-fluoropiperidine-3-carboxylate (CID 66727147) is ethyl 1-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-3-fluoropiperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-3-fluoropiperidine-3-carboxylate?
The canonical SMILES for ethyl 1-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-3-fluoropiperidine-3-carboxylate is CCOC(=O)C1(F)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-fluoropiperidine-3-carboxylate?
The InChIKey is JHQKGAJFDVRVRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24FNO4/c1-2-24-18(22)19(20)9-6-10-21(14-19)17(15-7-4-3-5-8-15)16-13-23-11-12-25-16/h3-4,7,11-13,17H,2,5-6,8-10,14H2,1H3.
What are the key properties of ethyl 1-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-3-fluoropiperidine-3-carboxylate?
ethyl 1-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-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 ethyl 1-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-3-fluoropiperidine-3-carboxylate is sourced from PubChem (CID 66727147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).