4-ethyl-5-[2-(4-fluorophenoxy)ethyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole

C16H23FN2O — CID 66210296

IUPAC4-ethyl-5-[2-(4-fluorophenoxy)ethyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
SMILESCCC1C2CNCC2CN1CCOc1ccc(F)cc1
InChIInChI=1S/C16H23FN2O/c1-2-16-15-10-18-9-12(15)11-19(16)7-8-20-14-5-3-13(17)4-6-14/h3-6,12,15-16,18H,2,7-11H2,1H3
InChIKeyXVLUYVFTVREUCX-UHFFFAOYSA-N
MW278.37 g/mol
LogP2.13
Rot. Bonds5

About 4-ethyl-5-[2-(4-fluorophenoxy)ethyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole

4-ethyl-5-[2-(4-fluorophenoxy)ethyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole (PubChem CID 66210296) has the molecular formula C16H23FN2O and a molecular weight of 278.37 g/mol. Its IUPAC name is 4-ethyl-5-[2-(4-fluorophenoxy)ethyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole.

Molecular Properties

Compound Name4-ethyl-5-[2-(4-fluorophenoxy)ethyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
PubChem CID66210296
Molecular FormulaC16H23FN2O
Molecular Weight278.37 g/mol
Exact Mass278.18
IUPAC Name4-ethyl-5-[2-(4-fluorophenoxy)ethyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
SMILESCCC1C2CNCC2CN1CCOc1ccc(F)cc1
InChIInChI=1S/C16H23FN2O/c1-2-16-15-10-18-9-12(15)11-19(16)7-8-20-14-5-3-13(17)4-6-14/h3-6,12,15-16,18H,2,7-11H2,1H3
InChIKeyXVLUYVFTVREUCX-UHFFFAOYSA-N
XLogP2.13
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.37
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-5-[2-(4-fluorophenoxy)ethyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
The IUPAC name of 4-ethyl-5-[2-(4-fluorophenoxy)ethyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole (CID 66210296) is 4-ethyl-5-[2-(4-fluorophenoxy)ethyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole.
What is the SMILES notation for 4-ethyl-5-[2-(4-fluorophenoxy)ethyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
The canonical SMILES for 4-ethyl-5-[2-(4-fluorophenoxy)ethyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole is CCC1C2CNCC2CN1CCOc1ccc(F)cc1.
What is the InChIKey of 4-ethyl-5-[2-(4-fluorophenoxy)ethyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
The InChIKey is XVLUYVFTVREUCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23FN2O/c1-2-16-15-10-18-9-12(15)11-19(16)7-8-20-14-5-3-13(17)4-6-14/h3-6,12,15-16,18H,2,7-11H2,1H3.
What are the key properties of 4-ethyl-5-[2-(4-fluorophenoxy)ethyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
4-ethyl-5-[2-(4-fluorophenoxy)ethyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole has a molecular weight of 278.37 g/mol, XLogP of 2.13, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-5-[2-(4-fluorophenoxy)ethyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole is sourced from PubChem (CID 66210296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).