[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] 5-(2-fluorophenyl)furan-2-carboxylate

C20H22FNO4 — CID 46813002

IUPAC[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] 5-(2-fluorophenyl)furan-2-carboxylate
SMILESCC1CC(C)CN(C(=O)COC(=O)c2ccc(-c3ccccc3F)o2)C1
InChIInChI=1S/C20H22FNO4/c1-13-9-14(2)11-22(10-13)19(23)12-25-20(24)18-8-7-17(26-18)15-5-3-4-6-16(15)21/h3-8,13-14H,9-12H2,1-2H3
InChIKeyGXAXBRLYEGIMLZ-UHFFFAOYSA-N
MW359.40 g/mol
LogP3.75
Rot. Bonds4

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

[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] 5-(2-fluorophenyl)furan-2-carboxylate (PubChem CID 46813002) has the molecular formula C20H22FNO4 and a molecular weight of 359.40 g/mol. Its IUPAC name is [2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] 5-(2-fluorophenyl)furan-2-carboxylate.

Molecular Properties

Compound Name[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] 5-(2-fluorophenyl)furan-2-carboxylate
PubChem CID46813002
Molecular FormulaC20H22FNO4
Molecular Weight359.40 g/mol
Exact Mass359.15
IUPAC Name[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] 5-(2-fluorophenyl)furan-2-carboxylate
SMILESCC1CC(C)CN(C(=O)COC(=O)c2ccc(-c3ccccc3F)o2)C1
InChIInChI=1S/C20H22FNO4/c1-13-9-14(2)11-22(10-13)19(23)12-25-20(24)18-8-7-17(26-18)15-5-3-4-6-16(15)21/h3-8,13-14H,9-12H2,1-2H3
InChIKeyGXAXBRLYEGIMLZ-UHFFFAOYSA-N
XLogP3.75
TPSA59.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.40
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] 5-(2-fluorophenyl)furan-2-carboxylate?
The IUPAC name of [2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] 5-(2-fluorophenyl)furan-2-carboxylate (CID 46813002) is [2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] 5-(2-fluorophenyl)furan-2-carboxylate.
What is the SMILES notation for [2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] 5-(2-fluorophenyl)furan-2-carboxylate?
The canonical SMILES for [2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] 5-(2-fluorophenyl)furan-2-carboxylate is CC1CC(C)CN(C(=O)COC(=O)c2ccc(-c3ccccc3F)o2)C1.
What is the InChIKey of [2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] 5-(2-fluorophenyl)furan-2-carboxylate?
The InChIKey is GXAXBRLYEGIMLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FNO4/c1-13-9-14(2)11-22(10-13)19(23)12-25-20(24)18-8-7-17(26-18)15-5-3-4-6-16(15)21/h3-8,13-14H,9-12H2,1-2H3.
What are the key properties of [2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] 5-(2-fluorophenyl)furan-2-carboxylate?
[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] 5-(2-fluorophenyl)furan-2-carboxylate has a molecular weight of 359.40 g/mol, XLogP of 3.75, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] 5-(2-fluorophenyl)furan-2-carboxylate is sourced from PubChem (CID 46813002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).