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

C19H36N2O — CID 156675290

IUPAC2-tert-butyl-1-(2-cyclohexyloxyethyl)-2,3,3a,4,5,6,7,7a-octahydropyrrolo[2,3-b]pyridine
SMILESCC(C)(C)C1CC2CCCNC2N1CCOC1CCCCC1
InChIInChI=1S/C19H36N2O/c1-19(2,3)17-14-15-8-7-11-20-18(15)21(17)12-13-22-16-9-5-4-6-10-16/h15-18,20H,4-14H2,1-3H3
InChIKeyWRMBJIBIAXFYQO-UHFFFAOYSA-N
MW308.51 g/mol
LogP3.78
Rot. Bonds4

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

2-tert-butyl-1-(2-cyclohexyloxyethyl)-2,3,3a,4,5,6,7,7a-octahydropyrrolo[2,3-b]pyridine (PubChem CID 156675290) has the molecular formula C19H36N2O and a molecular weight of 308.51 g/mol. Its IUPAC name is 2-tert-butyl-1-(2-cyclohexyloxyethyl)-2,3,3a,4,5,6,7,7a-octahydropyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name2-tert-butyl-1-(2-cyclohexyloxyethyl)-2,3,3a,4,5,6,7,7a-octahydropyrrolo[2,3-b]pyridine
PubChem CID156675290
Molecular FormulaC19H36N2O
Molecular Weight308.51 g/mol
Exact Mass308.28
IUPAC Name2-tert-butyl-1-(2-cyclohexyloxyethyl)-2,3,3a,4,5,6,7,7a-octahydropyrrolo[2,3-b]pyridine
SMILESCC(C)(C)C1CC2CCCNC2N1CCOC1CCCCC1
InChIInChI=1S/C19H36N2O/c1-19(2,3)17-14-15-8-7-11-20-18(15)21(17)12-13-22-16-9-5-4-6-10-16/h15-18,20H,4-14H2,1-3H3
InChIKeyWRMBJIBIAXFYQO-UHFFFAOYSA-N
XLogP3.78
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.51
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-1-(2-cyclohexyloxyethyl)-2,3,3a,4,5,6,7,7a-octahydropyrrolo[2,3-b]pyridine?
The IUPAC name of 2-tert-butyl-1-(2-cyclohexyloxyethyl)-2,3,3a,4,5,6,7,7a-octahydropyrrolo[2,3-b]pyridine (CID 156675290) is 2-tert-butyl-1-(2-cyclohexyloxyethyl)-2,3,3a,4,5,6,7,7a-octahydropyrrolo[2,3-b]pyridine.
What is the SMILES notation for 2-tert-butyl-1-(2-cyclohexyloxyethyl)-2,3,3a,4,5,6,7,7a-octahydropyrrolo[2,3-b]pyridine?
The canonical SMILES for 2-tert-butyl-1-(2-cyclohexyloxyethyl)-2,3,3a,4,5,6,7,7a-octahydropyrrolo[2,3-b]pyridine is CC(C)(C)C1CC2CCCNC2N1CCOC1CCCCC1.
What is the InChIKey of 2-tert-butyl-1-(2-cyclohexyloxyethyl)-2,3,3a,4,5,6,7,7a-octahydropyrrolo[2,3-b]pyridine?
The InChIKey is WRMBJIBIAXFYQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H36N2O/c1-19(2,3)17-14-15-8-7-11-20-18(15)21(17)12-13-22-16-9-5-4-6-10-16/h15-18,20H,4-14H2,1-3H3.
What are the key properties of 2-tert-butyl-1-(2-cyclohexyloxyethyl)-2,3,3a,4,5,6,7,7a-octahydropyrrolo[2,3-b]pyridine?
2-tert-butyl-1-(2-cyclohexyloxyethyl)-2,3,3a,4,5,6,7,7a-octahydropyrrolo[2,3-b]pyridine has a molecular weight of 308.51 g/mol, XLogP of 3.78, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-1-(2-cyclohexyloxyethyl)-2,3,3a,4,5,6,7,7a-octahydropyrrolo[2,3-b]pyridine is sourced from PubChem (CID 156675290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).