(3aS,6aS)-5-(4-fluorophenyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole

C13H17FN2 — CID 170208688

IUPAC(3aS,6aS)-5-(4-fluorophenyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
SMILESCN1C[C@H]2CN(c3ccc(F)cc3)C[C@@H]2C1
InChIInChI=1S/C13H17FN2/c1-15-6-10-8-16(9-11(10)7-15)13-4-2-12(14)3-5-13/h2-5,10-11H,6-9H2,1H3/t10-,11-/m0/s1
InChIKeyHBZYGSHNVAWPGX-QWRGUYRKSA-N
MW220.29 g/mol
LogP1.82
Rot. Bonds1

About (3aS,6aS)-5-(4-fluorophenyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole

(3aS,6aS)-5-(4-fluorophenyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole (PubChem CID 170208688) has the molecular formula C13H17FN2 and a molecular weight of 220.29 g/mol. Its IUPAC name is (3aS,6aS)-5-(4-fluorophenyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole.

Molecular Properties

Compound Name(3aS,6aS)-5-(4-fluorophenyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
PubChem CID170208688
Molecular FormulaC13H17FN2
Molecular Weight220.29 g/mol
Exact Mass220.14
IUPAC Name(3aS,6aS)-5-(4-fluorophenyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
SMILESCN1C[C@H]2CN(c3ccc(F)cc3)C[C@@H]2C1
InChIInChI=1S/C13H17FN2/c1-15-6-10-8-16(9-11(10)7-15)13-4-2-12(14)3-5-13/h2-5,10-11H,6-9H2,1H3/t10-,11-/m0/s1
InChIKeyHBZYGSHNVAWPGX-QWRGUYRKSA-N
XLogP1.82
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.29
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3aS,6aS)-5-(4-fluorophenyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
The IUPAC name of (3aS,6aS)-5-(4-fluorophenyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole (CID 170208688) is (3aS,6aS)-5-(4-fluorophenyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole.
What is the SMILES notation for (3aS,6aS)-5-(4-fluorophenyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
The canonical SMILES for (3aS,6aS)-5-(4-fluorophenyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole is CN1C[C@H]2CN(c3ccc(F)cc3)C[C@@H]2C1.
What is the InChIKey of (3aS,6aS)-5-(4-fluorophenyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
The InChIKey is HBZYGSHNVAWPGX-QWRGUYRKSA-N. The full InChI is InChI=1S/C13H17FN2/c1-15-6-10-8-16(9-11(10)7-15)13-4-2-12(14)3-5-13/h2-5,10-11H,6-9H2,1H3/t10-,11-/m0/s1.
What are the key properties of (3aS,6aS)-5-(4-fluorophenyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
(3aS,6aS)-5-(4-fluorophenyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole has a molecular weight of 220.29 g/mol, XLogP of 1.82, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aS)-5-(4-fluorophenyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole is sourced from PubChem (CID 170208688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).