6-tert-butyl-4-fluoro-1-methyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine

C12H23FN2 — CID 118901673

IUPAC6-tert-butyl-4-fluoro-1-methyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine
SMILESCN1CCC(F)C2CN(C(C)(C)C)CC21
InChIInChI=1S/C12H23FN2/c1-12(2,3)15-7-9-10(13)5-6-14(4)11(9)8-15/h9-11H,5-8H2,1-4H3
InChIKeyWXMYBAPYQVWJHN-UHFFFAOYSA-N
MW214.33 g/mol
LogP1.76
Rot. Bonds

About 6-tert-butyl-4-fluoro-1-methyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine

6-tert-butyl-4-fluoro-1-methyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine (PubChem CID 118901673) has the molecular formula C12H23FN2 and a molecular weight of 214.33 g/mol. Its IUPAC name is 6-tert-butyl-4-fluoro-1-methyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine.

Molecular Properties

Compound Name6-tert-butyl-4-fluoro-1-methyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine
PubChem CID118901673
Molecular FormulaC12H23FN2
Molecular Weight214.33 g/mol
Exact Mass214.18
IUPAC Name6-tert-butyl-4-fluoro-1-methyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine
SMILESCN1CCC(F)C2CN(C(C)(C)C)CC21
InChIInChI=1S/C12H23FN2/c1-12(2,3)15-7-9-10(13)5-6-14(4)11(9)8-15/h9-11H,5-8H2,1-4H3
InChIKeyWXMYBAPYQVWJHN-UHFFFAOYSA-N
XLogP1.76
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.33
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-4-fluoro-1-methyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine?
The IUPAC name of 6-tert-butyl-4-fluoro-1-methyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine (CID 118901673) is 6-tert-butyl-4-fluoro-1-methyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine.
What is the SMILES notation for 6-tert-butyl-4-fluoro-1-methyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine?
The canonical SMILES for 6-tert-butyl-4-fluoro-1-methyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine is CN1CCC(F)C2CN(C(C)(C)C)CC21.
What is the InChIKey of 6-tert-butyl-4-fluoro-1-methyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine?
The InChIKey is WXMYBAPYQVWJHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23FN2/c1-12(2,3)15-7-9-10(13)5-6-14(4)11(9)8-15/h9-11H,5-8H2,1-4H3.
What are the key properties of 6-tert-butyl-4-fluoro-1-methyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine?
6-tert-butyl-4-fluoro-1-methyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine has a molecular weight of 214.33 g/mol, XLogP of 1.76, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-4-fluoro-1-methyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine is sourced from PubChem (CID 118901673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).