[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] 5-[(4-fluorophenoxy)methyl]furan-2-carboxylate

C21H24FNO5 — CID 46789661

IUPAC[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] 5-[(4-fluorophenoxy)methyl]furan-2-carboxylate
SMILESCC1CC(C)CN(C(=O)COC(=O)c2ccc(COc3ccc(F)cc3)o2)C1
InChIInChI=1S/C21H24FNO5/c1-14-9-15(2)11-23(10-14)20(24)13-27-21(25)19-8-7-18(28-19)12-26-17-5-3-16(22)4-6-17/h3-8,14-15H,9-13H2,1-2H3
InChIKeyKWJDTBKDCMQZBG-UHFFFAOYSA-N
MW389.42 g/mol
LogP3.66
Rot. Bonds6

About [2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] 5-[(4-fluorophenoxy)methyl]furan-2-carboxylate

[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] 5-[(4-fluorophenoxy)methyl]furan-2-carboxylate (PubChem CID 46789661) has the molecular formula C21H24FNO5 and a molecular weight of 389.42 g/mol. Its IUPAC name is [2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] 5-[(4-fluorophenoxy)methyl]furan-2-carboxylate.

Molecular Properties

Compound Name[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] 5-[(4-fluorophenoxy)methyl]furan-2-carboxylate
PubChem CID46789661
Molecular FormulaC21H24FNO5
Molecular Weight389.42 g/mol
Exact Mass389.16
IUPAC Name[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] 5-[(4-fluorophenoxy)methyl]furan-2-carboxylate
SMILESCC1CC(C)CN(C(=O)COC(=O)c2ccc(COc3ccc(F)cc3)o2)C1
InChIInChI=1S/C21H24FNO5/c1-14-9-15(2)11-23(10-14)20(24)13-27-21(25)19-8-7-18(28-19)12-26-17-5-3-16(22)4-6-17/h3-8,14-15H,9-13H2,1-2H3
InChIKeyKWJDTBKDCMQZBG-UHFFFAOYSA-N
XLogP3.66
TPSA68.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.42
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] 5-[(4-fluorophenoxy)methyl]furan-2-carboxylate?
The IUPAC name of [2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] 5-[(4-fluorophenoxy)methyl]furan-2-carboxylate (CID 46789661) is [2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] 5-[(4-fluorophenoxy)methyl]furan-2-carboxylate.
What is the SMILES notation for [2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] 5-[(4-fluorophenoxy)methyl]furan-2-carboxylate?
The canonical SMILES for [2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] 5-[(4-fluorophenoxy)methyl]furan-2-carboxylate is CC1CC(C)CN(C(=O)COC(=O)c2ccc(COc3ccc(F)cc3)o2)C1.
What is the InChIKey of [2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] 5-[(4-fluorophenoxy)methyl]furan-2-carboxylate?
The InChIKey is KWJDTBKDCMQZBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FNO5/c1-14-9-15(2)11-23(10-14)20(24)13-27-21(25)19-8-7-18(28-19)12-26-17-5-3-16(22)4-6-17/h3-8,14-15H,9-13H2,1-2H3.
What are the key properties of [2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] 5-[(4-fluorophenoxy)methyl]furan-2-carboxylate?
[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] 5-[(4-fluorophenoxy)methyl]furan-2-carboxylate has a molecular weight of 389.42 g/mol, XLogP of 3.66, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] 5-[(4-fluorophenoxy)methyl]furan-2-carboxylate is sourced from PubChem (CID 46789661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).