(3R,3aS,6aS)-3-fluoro-1,5-dimethyl-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-b]pyrrole

C8H15FN2 — CID 170218444

IUPAC(3R,3aS,6aS)-3-fluoro-1,5-dimethyl-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-b]pyrrole
SMILESCN1C[C@H]2[C@@H](C1)N(C)C[C@@H]2F
InChIInChI=1S/C8H15FN2/c1-10-3-6-7(9)4-11(2)8(6)5-10/h6-8H,3-5H2,1-2H3/t6-,7+,8-/m1/s1
InChIKeyQEUVECLJPJWUTK-GJMOJQLCSA-N
MW158.22 g/mol
LogP0.20
Rot. Bonds

About (3R,3aS,6aS)-3-fluoro-1,5-dimethyl-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-b]pyrrole

(3R,3aS,6aS)-3-fluoro-1,5-dimethyl-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-b]pyrrole (PubChem CID 170218444) has the molecular formula C8H15FN2 and a molecular weight of 158.22 g/mol. Its IUPAC name is (3R,3aS,6aS)-3-fluoro-1,5-dimethyl-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-b]pyrrole.

Molecular Properties

Compound Name(3R,3aS,6aS)-3-fluoro-1,5-dimethyl-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-b]pyrrole
PubChem CID170218444
Molecular FormulaC8H15FN2
Molecular Weight158.22 g/mol
Exact Mass158.12
IUPAC Name(3R,3aS,6aS)-3-fluoro-1,5-dimethyl-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-b]pyrrole
SMILESCN1C[C@H]2[C@@H](C1)N(C)C[C@@H]2F
InChIInChI=1S/C8H15FN2/c1-10-3-6-7(9)4-11(2)8(6)5-10/h6-8H,3-5H2,1-2H3/t6-,7+,8-/m1/s1
InChIKeyQEUVECLJPJWUTK-GJMOJQLCSA-N
XLogP0.20
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.22
LogP ≤ 50.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3R,3aS,6aS)-3-fluoro-1,5-dimethyl-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-b]pyrrole?
The IUPAC name of (3R,3aS,6aS)-3-fluoro-1,5-dimethyl-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-b]pyrrole (CID 170218444) is (3R,3aS,6aS)-3-fluoro-1,5-dimethyl-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-b]pyrrole.
What is the SMILES notation for (3R,3aS,6aS)-3-fluoro-1,5-dimethyl-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-b]pyrrole?
The canonical SMILES for (3R,3aS,6aS)-3-fluoro-1,5-dimethyl-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-b]pyrrole is CN1C[C@H]2[C@@H](C1)N(C)C[C@@H]2F.
What is the InChIKey of (3R,3aS,6aS)-3-fluoro-1,5-dimethyl-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-b]pyrrole?
The InChIKey is QEUVECLJPJWUTK-GJMOJQLCSA-N. The full InChI is InChI=1S/C8H15FN2/c1-10-3-6-7(9)4-11(2)8(6)5-10/h6-8H,3-5H2,1-2H3/t6-,7+,8-/m1/s1.
What are the key properties of (3R,3aS,6aS)-3-fluoro-1,5-dimethyl-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-b]pyrrole?
(3R,3aS,6aS)-3-fluoro-1,5-dimethyl-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-b]pyrrole has a molecular weight of 158.22 g/mol, XLogP of 0.20, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aS,6aS)-3-fluoro-1,5-dimethyl-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-b]pyrrole is sourced from PubChem (CID 170218444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).