(3aR,6aS)-3a-ethyl-6a-fluoro-1-methyl-3,4,5,6-tetrahydro-2H-pyrrolo[2,3-c]pyrrole

C9H17FN2 — CID 144589819

IUPAC(3aR,6aS)-3a-ethyl-6a-fluoro-1-methyl-3,4,5,6-tetrahydro-2H-pyrrolo[2,3-c]pyrrole
SMILESCC[C@]12CCN(C)[C@@]1(F)CNC2
InChIInChI=1S/C9H17FN2/c1-3-8-4-5-12(2)9(8,10)7-11-6-8/h11H,3-7H2,1-2H3/t8-,9+/m1/s1
InChIKeyWXIFGBNJGAJEHD-BDAKNGLRSA-N
MW172.25 g/mol
LogP0.99
Rot. Bonds1

About (3aR,6aS)-3a-ethyl-6a-fluoro-1-methyl-3,4,5,6-tetrahydro-2H-pyrrolo[2,3-c]pyrrole

(3aR,6aS)-3a-ethyl-6a-fluoro-1-methyl-3,4,5,6-tetrahydro-2H-pyrrolo[2,3-c]pyrrole (PubChem CID 144589819) has the molecular formula C9H17FN2 and a molecular weight of 172.25 g/mol. Its IUPAC name is (3aR,6aS)-3a-ethyl-6a-fluoro-1-methyl-3,4,5,6-tetrahydro-2H-pyrrolo[2,3-c]pyrrole.

Molecular Properties

Compound Name(3aR,6aS)-3a-ethyl-6a-fluoro-1-methyl-3,4,5,6-tetrahydro-2H-pyrrolo[2,3-c]pyrrole
PubChem CID144589819
Molecular FormulaC9H17FN2
Molecular Weight172.25 g/mol
Exact Mass172.14
IUPAC Name(3aR,6aS)-3a-ethyl-6a-fluoro-1-methyl-3,4,5,6-tetrahydro-2H-pyrrolo[2,3-c]pyrrole
SMILESCC[C@]12CCN(C)[C@@]1(F)CNC2
InChIInChI=1S/C9H17FN2/c1-3-8-4-5-12(2)9(8,10)7-11-6-8/h11H,3-7H2,1-2H3/t8-,9+/m1/s1
InChIKeyWXIFGBNJGAJEHD-BDAKNGLRSA-N
XLogP0.99
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.25
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-3a-ethyl-6a-fluoro-1-methyl-3,4,5,6-tetrahydro-2H-pyrrolo[2,3-c]pyrrole?
The IUPAC name of (3aR,6aS)-3a-ethyl-6a-fluoro-1-methyl-3,4,5,6-tetrahydro-2H-pyrrolo[2,3-c]pyrrole (CID 144589819) is (3aR,6aS)-3a-ethyl-6a-fluoro-1-methyl-3,4,5,6-tetrahydro-2H-pyrrolo[2,3-c]pyrrole.
What is the SMILES notation for (3aR,6aS)-3a-ethyl-6a-fluoro-1-methyl-3,4,5,6-tetrahydro-2H-pyrrolo[2,3-c]pyrrole?
The canonical SMILES for (3aR,6aS)-3a-ethyl-6a-fluoro-1-methyl-3,4,5,6-tetrahydro-2H-pyrrolo[2,3-c]pyrrole is CC[C@]12CCN(C)[C@@]1(F)CNC2.
What is the InChIKey of (3aR,6aS)-3a-ethyl-6a-fluoro-1-methyl-3,4,5,6-tetrahydro-2H-pyrrolo[2,3-c]pyrrole?
The InChIKey is WXIFGBNJGAJEHD-BDAKNGLRSA-N. The full InChI is InChI=1S/C9H17FN2/c1-3-8-4-5-12(2)9(8,10)7-11-6-8/h11H,3-7H2,1-2H3/t8-,9+/m1/s1.
What are the key properties of (3aR,6aS)-3a-ethyl-6a-fluoro-1-methyl-3,4,5,6-tetrahydro-2H-pyrrolo[2,3-c]pyrrole?
(3aR,6aS)-3a-ethyl-6a-fluoro-1-methyl-3,4,5,6-tetrahydro-2H-pyrrolo[2,3-c]pyrrole has a molecular weight of 172.25 g/mol, XLogP of 0.99, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-3a-ethyl-6a-fluoro-1-methyl-3,4,5,6-tetrahydro-2H-pyrrolo[2,3-c]pyrrole is sourced from PubChem (CID 144589819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).