(3R,3aS,6aS)-3-fluoro-1-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,4-b]pyrrole

C7H13FN2 — CID 169184754

IUPAC(3R,3aS,6aS)-3-fluoro-1-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,4-b]pyrrole
SMILESCN1C[C@H](F)[C@H]2CNC[C@H]21
InChIInChI=1S/C7H13FN2/c1-10-4-6(8)5-2-9-3-7(5)10/h5-7,9H,2-4H2,1H3/t5-,6+,7-/m1/s1
InChIKeyHYYHVDHYZOBLEZ-DSYKOEDSSA-N
MW144.19 g/mol
LogP-0.14
Rot. Bonds

About (3R,3aS,6aS)-3-fluoro-1-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,4-b]pyrrole

(3R,3aS,6aS)-3-fluoro-1-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,4-b]pyrrole (PubChem CID 169184754) has the molecular formula C7H13FN2 and a molecular weight of 144.19 g/mol. Its IUPAC name is (3R,3aS,6aS)-3-fluoro-1-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,4-b]pyrrole.

Molecular Properties

Compound Name(3R,3aS,6aS)-3-fluoro-1-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,4-b]pyrrole
PubChem CID169184754
Molecular FormulaC7H13FN2
Molecular Weight144.19 g/mol
Exact Mass144.11
IUPAC Name(3R,3aS,6aS)-3-fluoro-1-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,4-b]pyrrole
SMILESCN1C[C@H](F)[C@H]2CNC[C@H]21
InChIInChI=1S/C7H13FN2/c1-10-4-6(8)5-2-9-3-7(5)10/h5-7,9H,2-4H2,1H3/t5-,6+,7-/m1/s1
InChIKeyHYYHVDHYZOBLEZ-DSYKOEDSSA-N
XLogP-0.14
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.19
LogP ≤ 5-0.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3R,3aS,6aS)-3-fluoro-1-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,4-b]pyrrole?
The IUPAC name of (3R,3aS,6aS)-3-fluoro-1-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,4-b]pyrrole (CID 169184754) is (3R,3aS,6aS)-3-fluoro-1-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,4-b]pyrrole.
What is the SMILES notation for (3R,3aS,6aS)-3-fluoro-1-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,4-b]pyrrole?
The canonical SMILES for (3R,3aS,6aS)-3-fluoro-1-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,4-b]pyrrole is CN1C[C@H](F)[C@H]2CNC[C@H]21.
What is the InChIKey of (3R,3aS,6aS)-3-fluoro-1-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,4-b]pyrrole?
The InChIKey is HYYHVDHYZOBLEZ-DSYKOEDSSA-N. The full InChI is InChI=1S/C7H13FN2/c1-10-4-6(8)5-2-9-3-7(5)10/h5-7,9H,2-4H2,1H3/t5-,6+,7-/m1/s1.
What are the key properties of (3R,3aS,6aS)-3-fluoro-1-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,4-b]pyrrole?
(3R,3aS,6aS)-3-fluoro-1-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,4-b]pyrrole has a molecular weight of 144.19 g/mol, XLogP of -0.14, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aS,6aS)-3-fluoro-1-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,4-b]pyrrole is sourced from PubChem (CID 169184754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).