3,6-ditert-butyl-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine

C15H30N2 — CID 170939431

IUPAC3,6-ditert-butyl-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
SMILESCC(C)(C)C1CNC2CN(C(C)(C)C)CC2C1
InChIInChI=1S/C15H30N2/c1-14(2,3)12-7-11-9-17(15(4,5)6)10-13(11)16-8-12/h11-13,16H,7-10H2,1-6H3
InChIKeyLHLKKTZLIXHIEV-UHFFFAOYSA-N
MW238.42 g/mol
LogP2.74
Rot. Bonds

About 3,6-ditert-butyl-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine

3,6-ditert-butyl-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine (PubChem CID 170939431) has the molecular formula C15H30N2 and a molecular weight of 238.42 g/mol. Its IUPAC name is 3,6-ditert-butyl-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine.

Molecular Properties

Compound Name3,6-ditert-butyl-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
PubChem CID170939431
Molecular FormulaC15H30N2
Molecular Weight238.42 g/mol
Exact Mass238.24
IUPAC Name3,6-ditert-butyl-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
SMILESCC(C)(C)C1CNC2CN(C(C)(C)C)CC2C1
InChIInChI=1S/C15H30N2/c1-14(2,3)12-7-11-9-17(15(4,5)6)10-13(11)16-8-12/h11-13,16H,7-10H2,1-6H3
InChIKeyLHLKKTZLIXHIEV-UHFFFAOYSA-N
XLogP2.74
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.42
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 3,6-ditert-butyl-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1,3,5-tritert-butylpiperidine
CID 118013533
2-tert-butyl-5-(3-tert-butylazetidin-1-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole
CID 166559649
(3aR,7aS)-2-tert-butyl-1,3,3a,4,5,6,7,7a-octahydroisoindole
CID 58968201
1-tert-butyl-3-[2-(3-tert-butylazetidin-1-yl)propan-2-yl]azetidine
CID 170019635
5-tert-butyl-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
CID 22943643
(3aR,6aS)-5-tert-butyl-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
CID 90292242
2-tert-butyl-5-propan-2-yl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole
CID 154651567
(2R)-4-tert-butyl-2-ethylpyrrolidine
CID 122428440
2-tert-butyl-3,3a,4,5,6,7,8,8a-octahydro-1H-pyrrolo[3,4-c]azepine
CID 126571223
(1R,5S)-3-tert-butylbicyclo[3.1.0]hexane
CID 172509136
7,9-ditert-butyl-3-oxa-7-azabicyclo[3.3.1]nonane
CID 166559685
(4R)-4-tert-butyl-2-(2,2-dimethylpropyl)pyrrolidine
CID 166715420

Frequently Asked Questions

What is the IUPAC name of 3,6-ditert-butyl-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine?
The IUPAC name of 3,6-ditert-butyl-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine (CID 170939431) is 3,6-ditert-butyl-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine.
What is the SMILES notation for 3,6-ditert-butyl-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine?
The canonical SMILES for 3,6-ditert-butyl-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine is CC(C)(C)C1CNC2CN(C(C)(C)C)CC2C1.
What is the InChIKey of 3,6-ditert-butyl-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine?
The InChIKey is LHLKKTZLIXHIEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H30N2/c1-14(2,3)12-7-11-9-17(15(4,5)6)10-13(11)16-8-12/h11-13,16H,7-10H2,1-6H3.
What are the key properties of 3,6-ditert-butyl-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine?
3,6-ditert-butyl-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine has a molecular weight of 238.42 g/mol, XLogP of 2.74, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-ditert-butyl-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine is sourced from PubChem (CID 170939431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).