(4aS,7aS)-6-[2-(2-fluorophenyl)sulfanylethyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine

C15H21FN2S — CID 102682732

IUPAC(4aS,7aS)-6-[2-(2-fluorophenyl)sulfanylethyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
SMILESFc1ccccc1SCCN1C[C@@H]2CCCN[C@@H]2C1
InChIInChI=1S/C15H21FN2S/c16-13-5-1-2-6-15(13)19-9-8-18-10-12-4-3-7-17-14(12)11-18/h1-2,5-6,12,14,17H,3-4,7-11H2/t12-,14+/m0/s1
InChIKeyJVTKGLOJRNXABO-GXTWGEPZSA-N
MW280.41 g/mol
LogP2.60
Rot. Bonds4

About (4aS,7aS)-6-[2-(2-fluorophenyl)sulfanylethyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine

(4aS,7aS)-6-[2-(2-fluorophenyl)sulfanylethyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine (PubChem CID 102682732) has the molecular formula C15H21FN2S and a molecular weight of 280.41 g/mol. Its IUPAC name is (4aS,7aS)-6-[2-(2-fluorophenyl)sulfanylethyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine.

Molecular Properties

Compound Name(4aS,7aS)-6-[2-(2-fluorophenyl)sulfanylethyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
PubChem CID102682732
Molecular FormulaC15H21FN2S
Molecular Weight280.41 g/mol
Exact Mass280.14
IUPAC Name(4aS,7aS)-6-[2-(2-fluorophenyl)sulfanylethyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
SMILESFc1ccccc1SCCN1C[C@@H]2CCCN[C@@H]2C1
InChIInChI=1S/C15H21FN2S/c16-13-5-1-2-6-15(13)19-9-8-18-10-12-4-3-7-17-14(12)11-18/h1-2,5-6,12,14,17H,3-4,7-11H2/t12-,14+/m0/s1
InChIKeyJVTKGLOJRNXABO-GXTWGEPZSA-N
XLogP2.60
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.41
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (4aS,7aS)-6-[2-(2-fluorophenyl)sulfanylethyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine with MolForge

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Related Compounds

(4aS,7aS)-6-(2-phenylsulfanylethyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102683198
2-[2-(2-fluorophenyl)sulfanylethyl]pyrrolidine
CID 84690030
(3R,4S)-1-[2-(2-fluorophenyl)sulfanylethyl]pyrrolidine-3,4-diol
CID 79420540
(4aS,7aS)-6-(2-phenylethyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 104870048
(4aS,7aS)-6-[(2-chloro-6-fluorophenyl)methyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 113346138
6-benzyl-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 11356376
6-benzyl-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine;dihydrochloride
CID 44890942
(4aS,7aS)-6-[[4-[(2-fluorophenyl)methoxy]phenyl]methyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 138042170
(4aS,7aS)-6-[(3-chloro-2-fluorophenyl)methyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 103887157
(4aS,7aS)-6-[(2,4,5-trifluorophenyl)methyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 103887159
6-[(3,4,5-trifluorophenyl)methyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102678320
6-[2-(2-ethoxyphenoxy)ethyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102682265

Frequently Asked Questions

What is the IUPAC name of (4aS,7aS)-6-[2-(2-fluorophenyl)sulfanylethyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine?
The IUPAC name of (4aS,7aS)-6-[2-(2-fluorophenyl)sulfanylethyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine (CID 102682732) is (4aS,7aS)-6-[2-(2-fluorophenyl)sulfanylethyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine.
What is the SMILES notation for (4aS,7aS)-6-[2-(2-fluorophenyl)sulfanylethyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine?
The canonical SMILES for (4aS,7aS)-6-[2-(2-fluorophenyl)sulfanylethyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine is Fc1ccccc1SCCN1C[C@@H]2CCCN[C@@H]2C1.
What is the InChIKey of (4aS,7aS)-6-[2-(2-fluorophenyl)sulfanylethyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine?
The InChIKey is JVTKGLOJRNXABO-GXTWGEPZSA-N. The full InChI is InChI=1S/C15H21FN2S/c16-13-5-1-2-6-15(13)19-9-8-18-10-12-4-3-7-17-14(12)11-18/h1-2,5-6,12,14,17H,3-4,7-11H2/t12-,14+/m0/s1.
What are the key properties of (4aS,7aS)-6-[2-(2-fluorophenyl)sulfanylethyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine?
(4aS,7aS)-6-[2-(2-fluorophenyl)sulfanylethyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine has a molecular weight of 280.41 g/mol, XLogP of 2.60, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,7aS)-6-[2-(2-fluorophenyl)sulfanylethyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine is sourced from PubChem (CID 102682732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).