6-[(4-fluoro-3-methylphenyl)methyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine

C15H21FN2 — CID 102678451

IUPAC6-[(4-fluoro-3-methylphenyl)methyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
SMILESCc1cc(CN2CC3CCCNC3C2)ccc1F
InChIInChI=1S/C15H21FN2/c1-11-7-12(4-5-14(11)16)8-18-9-13-3-2-6-17-15(13)10-18/h4-5,7,13,15,17H,2-3,6,8-10H2,1H3
InChIKeyLTKZZDPMXIMESG-UHFFFAOYSA-N
MW248.34 g/mol
LogP2.32
Rot. Bonds2

About 6-[(4-fluoro-3-methylphenyl)methyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine

6-[(4-fluoro-3-methylphenyl)methyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine (PubChem CID 102678451) has the molecular formula C15H21FN2 and a molecular weight of 248.34 g/mol. Its IUPAC name is 6-[(4-fluoro-3-methylphenyl)methyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine.

Molecular Properties

Compound Name6-[(4-fluoro-3-methylphenyl)methyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
PubChem CID102678451
Molecular FormulaC15H21FN2
Molecular Weight248.34 g/mol
Exact Mass248.17
IUPAC Name6-[(4-fluoro-3-methylphenyl)methyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
SMILESCc1cc(CN2CC3CCCNC3C2)ccc1F
InChIInChI=1S/C15H21FN2/c1-11-7-12(4-5-14(11)16)8-18-9-13-3-2-6-17-15(13)10-18/h4-5,7,13,15,17H,2-3,6,8-10H2,1H3
InChIKeyLTKZZDPMXIMESG-UHFFFAOYSA-N
XLogP2.32
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.34
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 6-[(4-fluoro-3-methylphenyl)methyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine with MolForge

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Related Compounds

6-[(3,4,5-trifluorophenyl)methyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102678320
6-[(3,5-difluorophenyl)methyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102682641
(4aS,7aS)-6-[(4-chloro-2-methylphenyl)methyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 113467503
(4aS,7aS)-6-[(4-fluoro-2-methylphenyl)methyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 113346131
(4aS,7aS)-6-[(6-methyl-3-pyridinyl)methyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 113451676
6-benzyl-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 11356376
[4-[[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]methyl]phenyl]-trimethylsilane
CID 103438232
(4aS,7aS)-6-[(2,4,5-trifluorophenyl)methyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 103887159
3-[[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]methyl]-5-fluorophenol
CID 104881363
6-[(3-methylfuran-2-yl)methyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102678662
(3aS,6aS)-5-[(4-chloro-3-fluorophenyl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrole
CID 124783736
6-benzyl-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine;dihydrochloride
CID 44890942

Frequently Asked Questions

What is the IUPAC name of 6-[(4-fluoro-3-methylphenyl)methyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine?
The IUPAC name of 6-[(4-fluoro-3-methylphenyl)methyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine (CID 102678451) is 6-[(4-fluoro-3-methylphenyl)methyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine.
What is the SMILES notation for 6-[(4-fluoro-3-methylphenyl)methyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine?
The canonical SMILES for 6-[(4-fluoro-3-methylphenyl)methyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine is Cc1cc(CN2CC3CCCNC3C2)ccc1F.
What is the InChIKey of 6-[(4-fluoro-3-methylphenyl)methyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine?
The InChIKey is LTKZZDPMXIMESG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21FN2/c1-11-7-12(4-5-14(11)16)8-18-9-13-3-2-6-17-15(13)10-18/h4-5,7,13,15,17H,2-3,6,8-10H2,1H3.
What are the key properties of 6-[(4-fluoro-3-methylphenyl)methyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine?
6-[(4-fluoro-3-methylphenyl)methyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine has a molecular weight of 248.34 g/mol, XLogP of 2.32, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-fluoro-3-methylphenyl)methyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine is sourced from PubChem (CID 102678451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).