3-[[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]methyl]-5-fluorophenol

C14H19FN2O — CID 104881363

IUPAC3-[[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]methyl]-5-fluorophenol
SMILESOc1cc(F)cc(CN2C[C@@H]3CCCN[C@@H]3C2)c1
InChIInChI=1S/C14H19FN2O/c15-12-4-10(5-13(18)6-12)7-17-8-11-2-1-3-16-14(11)9-17/h4-6,11,14,16,18H,1-3,7-9H2/t11-,14+/m0/s1
InChIKeyRVULGDBYQSZUGL-SMDDNHRTSA-N
MW250.32 g/mol
LogP1.72
Rot. Bonds2

About 3-[[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]methyl]-5-fluorophenol

3-[[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]methyl]-5-fluorophenol (PubChem CID 104881363) has the molecular formula C14H19FN2O and a molecular weight of 250.32 g/mol. Its IUPAC name is 3-[[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]methyl]-5-fluorophenol.

Molecular Properties

Compound Name3-[[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]methyl]-5-fluorophenol
PubChem CID104881363
Molecular FormulaC14H19FN2O
Molecular Weight250.32 g/mol
Exact Mass250.15
IUPAC Name3-[[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]methyl]-5-fluorophenol
SMILESOc1cc(F)cc(CN2C[C@@H]3CCCN[C@@H]3C2)c1
InChIInChI=1S/C14H19FN2O/c15-12-4-10(5-13(18)6-12)7-17-8-11-2-1-3-16-14(11)9-17/h4-6,11,14,16,18H,1-3,7-9H2/t11-,14+/m0/s1
InChIKeyRVULGDBYQSZUGL-SMDDNHRTSA-N
XLogP1.72
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.32
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-[[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]methyl]-5-fluorophenol with MolForge

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Related Compounds

6-[(3,5-difluorophenyl)methyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102682641
6-[(3,4,5-trifluorophenyl)methyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102678320
6-benzyl-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 11356376
6-[(4-fluoro-3-methylphenyl)methyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102678451
(4aS,7aS)-6-[(2,4,5-trifluorophenyl)methyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 103887159
6-benzyl-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine;dihydrochloride
CID 44890942
(4aS,7aS)-6-(1H-pyrrol-3-ylmethyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 103887091
(4aS,7aS)-6-[(4-fluoro-2-methylphenyl)methyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 113346131
4-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-ylmethyl)benzoic acid
CID 102682300
6-[[3-(difluoromethyl)phenyl]methyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102678348
(4aS,7aS)-6-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 103887190
[4-[[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]methyl]phenyl]-trimethylsilane
CID 103438232

Frequently Asked Questions

What is the IUPAC name of 3-[[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]methyl]-5-fluorophenol?
The IUPAC name of 3-[[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]methyl]-5-fluorophenol (CID 104881363) is 3-[[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]methyl]-5-fluorophenol.
What is the SMILES notation for 3-[[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]methyl]-5-fluorophenol?
The canonical SMILES for 3-[[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]methyl]-5-fluorophenol is Oc1cc(F)cc(CN2C[C@@H]3CCCN[C@@H]3C2)c1.
What is the InChIKey of 3-[[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]methyl]-5-fluorophenol?
The InChIKey is RVULGDBYQSZUGL-SMDDNHRTSA-N. The full InChI is InChI=1S/C14H19FN2O/c15-12-4-10(5-13(18)6-12)7-17-8-11-2-1-3-16-14(11)9-17/h4-6,11,14,16,18H,1-3,7-9H2/t11-,14+/m0/s1.
What are the key properties of 3-[[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]methyl]-5-fluorophenol?
3-[[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]methyl]-5-fluorophenol has a molecular weight of 250.32 g/mol, XLogP of 1.72, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]methyl]-5-fluorophenol is sourced from PubChem (CID 104881363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).