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

C9H17FN2 — CID 131160467

IUPAC(3aS,6aR)-5-(2-fluoroethyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
SMILESCN1C[C@@H]2CN(CCF)C[C@@H]2C1
InChIInChI=1S/C9H17FN2/c1-11-4-8-6-12(3-2-10)7-9(8)5-11/h8-9H,2-7H2,1H3/t8-,9+
InChIKeyILNKIEMOGTWSBQ-DTORHVGOSA-N
MW172.25 g/mol
LogP0.45
Rot. Bonds2

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

(3aS,6aR)-5-(2-fluoroethyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole (PubChem CID 131160467) has the molecular formula C9H17FN2 and a molecular weight of 172.25 g/mol. Its IUPAC name is (3aS,6aR)-5-(2-fluoroethyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole.

Molecular Properties

Compound Name(3aS,6aR)-5-(2-fluoroethyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
PubChem CID131160467
Molecular FormulaC9H17FN2
Molecular Weight172.25 g/mol
Exact Mass172.14
IUPAC Name(3aS,6aR)-5-(2-fluoroethyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
SMILESCN1C[C@@H]2CN(CCF)C[C@@H]2C1
InChIInChI=1S/C9H17FN2/c1-11-4-8-6-12(3-2-10)7-9(8)5-11/h8-9H,2-7H2,1H3/t8-,9+
InChIKeyILNKIEMOGTWSBQ-DTORHVGOSA-N
XLogP0.45
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.25
LogP ≤ 50.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-5-(2-fluoroethyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
The IUPAC name of (3aS,6aR)-5-(2-fluoroethyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole (CID 131160467) is (3aS,6aR)-5-(2-fluoroethyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole.
What is the SMILES notation for (3aS,6aR)-5-(2-fluoroethyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
The canonical SMILES for (3aS,6aR)-5-(2-fluoroethyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole is CN1C[C@@H]2CN(CCF)C[C@@H]2C1.
What is the InChIKey of (3aS,6aR)-5-(2-fluoroethyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
The InChIKey is ILNKIEMOGTWSBQ-DTORHVGOSA-N. The full InChI is InChI=1S/C9H17FN2/c1-11-4-8-6-12(3-2-10)7-9(8)5-11/h8-9H,2-7H2,1H3/t8-,9+.
What are the key properties of (3aS,6aR)-5-(2-fluoroethyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
(3aS,6aR)-5-(2-fluoroethyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole has a molecular weight of 172.25 g/mol, XLogP of 0.45, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-5-(2-fluoroethyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole is sourced from PubChem (CID 131160467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).