[(3aS,4S,6aR)-4-(3-fluorophenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-pyridin-2-ylmethanone

C19H19FN2O2 — CID 110109802

IUPAC[(3aS,4S,6aR)-4-(3-fluorophenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-pyridin-2-ylmethanone
SMILESO=C(c1ccccn1)N1C[C@@H]2CC[C@H](Oc3cccc(F)c3)[C@@H]2C1
InChIInChI=1S/C19H19FN2O2/c20-14-4-3-5-15(10-14)24-18-8-7-13-11-22(12-16(13)18)19(23)17-6-1-2-9-21-17/h1-6,9-10,13,16,18H,7-8,11-12H2/t13-,16+,18-/m0/s1
InChIKeyULTAFSOHHWSILQ-XCRHUMRWSA-N
MW326.37 g/mol
LogP3.15
Rot. Bonds3

About [(3aS,4S,6aR)-4-(3-fluorophenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-pyridin-2-ylmethanone

[(3aS,4S,6aR)-4-(3-fluorophenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-pyridin-2-ylmethanone (PubChem CID 110109802) has the molecular formula C19H19FN2O2 and a molecular weight of 326.37 g/mol. Its IUPAC name is [(3aS,4S,6aR)-4-(3-fluorophenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-pyridin-2-ylmethanone.

Molecular Properties

Compound Name[(3aS,4S,6aR)-4-(3-fluorophenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-pyridin-2-ylmethanone
PubChem CID110109802
Molecular FormulaC19H19FN2O2
Molecular Weight326.37 g/mol
Exact Mass326.14
IUPAC Name[(3aS,4S,6aR)-4-(3-fluorophenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-pyridin-2-ylmethanone
SMILESO=C(c1ccccn1)N1C[C@@H]2CC[C@H](Oc3cccc(F)c3)[C@@H]2C1
InChIInChI=1S/C19H19FN2O2/c20-14-4-3-5-15(10-14)24-18-8-7-13-11-22(12-16(13)18)19(23)17-6-1-2-9-21-17/h1-6,9-10,13,16,18H,7-8,11-12H2/t13-,16+,18-/m0/s1
InChIKeyULTAFSOHHWSILQ-XCRHUMRWSA-N
XLogP3.15
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.37
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [(3aS,4S,6aR)-4-(3-fluorophenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-pyridin-2-ylmethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3aS,4S,6aR)-4-(3-fluorophenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-pyridin-2-ylmethanone?
The IUPAC name of [(3aS,4S,6aR)-4-(3-fluorophenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-pyridin-2-ylmethanone (CID 110109802) is [(3aS,4S,6aR)-4-(3-fluorophenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-pyridin-2-ylmethanone.
What is the SMILES notation for [(3aS,4S,6aR)-4-(3-fluorophenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-pyridin-2-ylmethanone?
The canonical SMILES for [(3aS,4S,6aR)-4-(3-fluorophenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-pyridin-2-ylmethanone is O=C(c1ccccn1)N1C[C@@H]2CC[C@H](Oc3cccc(F)c3)[C@@H]2C1.
What is the InChIKey of [(3aS,4S,6aR)-4-(3-fluorophenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-pyridin-2-ylmethanone?
The InChIKey is ULTAFSOHHWSILQ-XCRHUMRWSA-N. The full InChI is InChI=1S/C19H19FN2O2/c20-14-4-3-5-15(10-14)24-18-8-7-13-11-22(12-16(13)18)19(23)17-6-1-2-9-21-17/h1-6,9-10,13,16,18H,7-8,11-12H2/t13-,16+,18-/m0/s1.
What are the key properties of [(3aS,4S,6aR)-4-(3-fluorophenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-pyridin-2-ylmethanone?
[(3aS,4S,6aR)-4-(3-fluorophenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-pyridin-2-ylmethanone has a molecular weight of 326.37 g/mol, XLogP of 3.15, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,4S,6aR)-4-(3-fluorophenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-pyridin-2-ylmethanone is sourced from PubChem (CID 110109802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).