1-(2-tert-butylcyclohexyl)-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine

C17H32N2 — CID 102677812

IUPAC1-(2-tert-butylcyclohexyl)-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine
SMILESCC(C)(C)C1CCCCC1N1CCCC2CNCC21
InChIInChI=1S/C17H32N2/c1-17(2,3)14-8-4-5-9-15(14)19-10-6-7-13-11-18-12-16(13)19/h13-16,18H,4-12H2,1-3H3
InChIKeyMOUMOZOYYNBZSL-UHFFFAOYSA-N
MW264.46 g/mol
LogP3.28
Rot. Bonds1

About 1-(2-tert-butylcyclohexyl)-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine

1-(2-tert-butylcyclohexyl)-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine (PubChem CID 102677812) has the molecular formula C17H32N2 and a molecular weight of 264.46 g/mol. Its IUPAC name is 1-(2-tert-butylcyclohexyl)-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine.

Molecular Properties

Compound Name1-(2-tert-butylcyclohexyl)-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine
PubChem CID102677812
Molecular FormulaC17H32N2
Molecular Weight264.46 g/mol
Exact Mass264.26
IUPAC Name1-(2-tert-butylcyclohexyl)-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine
SMILESCC(C)(C)C1CCCCC1N1CCCC2CNCC21
InChIInChI=1S/C17H32N2/c1-17(2,3)14-8-4-5-9-15(14)19-10-6-7-13-11-18-12-16(13)19/h13-16,18H,4-12H2,1-3H3
InChIKeyMOUMOZOYYNBZSL-UHFFFAOYSA-N
XLogP3.28
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.46
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2-tert-butylcyclohexyl)-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine?
The IUPAC name of 1-(2-tert-butylcyclohexyl)-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine (CID 102677812) is 1-(2-tert-butylcyclohexyl)-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine.
What is the SMILES notation for 1-(2-tert-butylcyclohexyl)-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine?
The canonical SMILES for 1-(2-tert-butylcyclohexyl)-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine is CC(C)(C)C1CCCCC1N1CCCC2CNCC21.
What is the InChIKey of 1-(2-tert-butylcyclohexyl)-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine?
The InChIKey is MOUMOZOYYNBZSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32N2/c1-17(2,3)14-8-4-5-9-15(14)19-10-6-7-13-11-18-12-16(13)19/h13-16,18H,4-12H2,1-3H3.
What are the key properties of 1-(2-tert-butylcyclohexyl)-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine?
1-(2-tert-butylcyclohexyl)-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine has a molecular weight of 264.46 g/mol, XLogP of 3.28, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-tert-butylcyclohexyl)-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine is sourced from PubChem (CID 102677812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).