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

C15H20FNO — CID 134454734

IUPAC(3aR,6aS)-2-ethyl-5-(4-fluorophenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole
SMILESCCN1C[C@H]2CC(Oc3ccc(F)cc3)C[C@H]2C1
InChIInChI=1S/C15H20FNO/c1-2-17-9-11-7-15(8-12(11)10-17)18-14-5-3-13(16)4-6-14/h3-6,11-12,15H,2,7-10H2,1H3/t11-,12+,15?
InChIKeyDTHDOUPIGIVPNU-ODOQXGPZSA-N
MW249.33 g/mol
LogP2.93
Rot. Bonds3

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

(3aR,6aS)-2-ethyl-5-(4-fluorophenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole (PubChem CID 134454734) has the molecular formula C15H20FNO and a molecular weight of 249.33 g/mol. Its IUPAC name is (3aR,6aS)-2-ethyl-5-(4-fluorophenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole.

Molecular Properties

Compound Name(3aR,6aS)-2-ethyl-5-(4-fluorophenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole
PubChem CID134454734
Molecular FormulaC15H20FNO
Molecular Weight249.33 g/mol
Exact Mass249.15
IUPAC Name(3aR,6aS)-2-ethyl-5-(4-fluorophenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole
SMILESCCN1C[C@H]2CC(Oc3ccc(F)cc3)C[C@H]2C1
InChIInChI=1S/C15H20FNO/c1-2-17-9-11-7-15(8-12(11)10-17)18-14-5-3-13(16)4-6-14/h3-6,11-12,15H,2,7-10H2,1H3/t11-,12+,15?
InChIKeyDTHDOUPIGIVPNU-ODOQXGPZSA-N
XLogP2.93
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.33
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-2-ethyl-5-(4-fluorophenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole?
The IUPAC name of (3aR,6aS)-2-ethyl-5-(4-fluorophenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole (CID 134454734) is (3aR,6aS)-2-ethyl-5-(4-fluorophenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole.
What is the SMILES notation for (3aR,6aS)-2-ethyl-5-(4-fluorophenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole?
The canonical SMILES for (3aR,6aS)-2-ethyl-5-(4-fluorophenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole is CCN1C[C@H]2CC(Oc3ccc(F)cc3)C[C@H]2C1.
What is the InChIKey of (3aR,6aS)-2-ethyl-5-(4-fluorophenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole?
The InChIKey is DTHDOUPIGIVPNU-ODOQXGPZSA-N. The full InChI is InChI=1S/C15H20FNO/c1-2-17-9-11-7-15(8-12(11)10-17)18-14-5-3-13(16)4-6-14/h3-6,11-12,15H,2,7-10H2,1H3/t11-,12+,15?.
What are the key properties of (3aR,6aS)-2-ethyl-5-(4-fluorophenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole?
(3aR,6aS)-2-ethyl-5-(4-fluorophenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole has a molecular weight of 249.33 g/mol, XLogP of 2.93, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-2-ethyl-5-(4-fluorophenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole is sourced from PubChem (CID 134454734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).