[3-(2,4-dioxabicyclo[3.3.1]nona-1(9),5,7-trien-6-yloxymethyl)-4-(4-fluorophenyl)piperidin-1-yl] acetate

C21H22FNO5 — CID 142038466

About [3-(2,4-dioxabicyclo[3.3.1]nona-1(9),5,7-trien-6-yloxymethyl)-4-(4-fluorophenyl)piperidin-1-yl] acetate

[3-(2,4-dioxabicyclo[3.3.1]nona-1(9),5,7-trien-6-yloxymethyl)-4-(4-fluorophenyl)piperidin-1-yl] acetate (PubChem CID 142038466) has the molecular formula C21H22FNO5 and a molecular weight of 387.41 g/mol. Its IUPAC name is [3-(2,4-dioxabicyclo[3.3.1]nona-1(9),5,7-trien-6-yloxymethyl)-4-(4-fluorophenyl)piperidin-1-yl] acetate.

Molecular Properties

• Compound Name: [3-(2,4-dioxabicyclo[3.3.1]nona-1(9),5,7-trien-6-yloxymethyl)-4-(4-fluorophenyl)piperidin-1-yl] acetate
• PubChem CID: 142038466
• Molecular Formula: C21H22FNO5
• Molecular Weight: 387.41 g/mol
• Exact Mass: 387.15
• IUPAC Name: [3-(2,4-dioxabicyclo[3.3.1]nona-1(9),5,7-trien-6-yloxymethyl)-4-(4-fluorophenyl)piperidin-1-yl] acetate
• SMILES: CC(=O)ON1CCC(c2ccc(F)cc2)C(COc2ccc3cc2OCO3)C1
• InChI: InChI=1S/C21H22FNO5/c1-14(24)28-23-9-8-19(15-2-4-17(22)5-3-15)16(11-23)12-25-20-7-6-18-10-21(20)27-13-26-18/h2-7,10,16,19H,8-9,11-13H2,1H3
• InChIKey: IFURQMKSNHFGBW-UHFFFAOYSA-N
• XLogP: 3.52
• TPSA: 57.23 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	387.41
LogP ≤ 5	3.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [3-(2,4-dioxabicyclo[3.3.1]nona-1(9),5,7-trien-6-yloxymethyl)-4-(4-fluorophenyl)piperidin-1-yl] acetate?

The IUPAC name of [3-(2,4-dioxabicyclo[3.3.1]nona-1(9),5,7-trien-6-yloxymethyl)-4-(4-fluorophenyl)piperidin-1-yl] acetate (CID 142038466) is [3-(2,4-dioxabicyclo[3.3.1]nona-1(9),5,7-trien-6-yloxymethyl)-4-(4-fluorophenyl)piperidin-1-yl] acetate.

What is the SMILES notation for [3-(2,4-dioxabicyclo[3.3.1]nona-1(9),5,7-trien-6-yloxymethyl)-4-(4-fluorophenyl)piperidin-1-yl] acetate?

The canonical SMILES for [3-(2,4-dioxabicyclo[3.3.1]nona-1(9),5,7-trien-6-yloxymethyl)-4-(4-fluorophenyl)piperidin-1-yl] acetate is CC(=O)ON1CCC(c2ccc(F)cc2)C(COc2ccc3cc2OCO3)C1.

What is the InChIKey of [3-(2,4-dioxabicyclo[3.3.1]nona-1(9),5,7-trien-6-yloxymethyl)-4-(4-fluorophenyl)piperidin-1-yl] acetate?

The InChIKey is IFURQMKSNHFGBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FNO5/c1-14(24)28-23-9-8-19(15-2-4-17(22)5-3-15)16(11-23)12-25-20-7-6-18-10-21(20)27-13-26-18/h2-7,10,16,19H,8-9,11-13H2,1H3.

What are the key properties of [3-(2,4-dioxabicyclo[3.3.1]nona-1(9),5,7-trien-6-yloxymethyl)-4-(4-fluorophenyl)piperidin-1-yl] acetate?

[3-(2,4-dioxabicyclo[3.3.1]nona-1(9),5,7-trien-6-yloxymethyl)-4-(4-fluorophenyl)piperidin-1-yl] acetate has a molecular weight of 387.41 g/mol, XLogP of 3.52, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [3-(2,4-dioxabicyclo[3.3.1]nona-1(9),5,7-trien-6-yloxymethyl)-4-(4-fluorophenyl)piperidin-1-yl] acetate is sourced from PubChem (CID 142038466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).