1-tert-butyl-1,2,3,5,6,7,8,8a-octahydroindolizine

C12H23N — CID 140656087

IUPAC1-tert-butyl-1,2,3,5,6,7,8,8a-octahydroindolizine
SMILESCC(C)(C)C1CCN2CCCCC12
InChIInChI=1S/C12H23N/c1-12(2,3)10-7-9-13-8-5-4-6-11(10)13/h10-11H,4-9H2,1-3H3
InChIKeyMFMIHUHTHYBXMC-UHFFFAOYSA-N
MW181.32 g/mol
LogP2.91
Rot. Bonds

About 1-tert-butyl-1,2,3,5,6,7,8,8a-octahydroindolizine

1-tert-butyl-1,2,3,5,6,7,8,8a-octahydroindolizine (PubChem CID 140656087) has the molecular formula C12H23N and a molecular weight of 181.32 g/mol. Its IUPAC name is 1-tert-butyl-1,2,3,5,6,7,8,8a-octahydroindolizine.

Molecular Properties

Compound Name1-tert-butyl-1,2,3,5,6,7,8,8a-octahydroindolizine
PubChem CID140656087
Molecular FormulaC12H23N
Molecular Weight181.32 g/mol
Exact Mass181.18
IUPAC Name1-tert-butyl-1,2,3,5,6,7,8,8a-octahydroindolizine
SMILESCC(C)(C)C1CCN2CCCCC12
InChIInChI=1S/C12H23N/c1-12(2,3)10-7-9-13-8-5-4-6-11(10)13/h10-11H,4-9H2,1-3H3
InChIKeyMFMIHUHTHYBXMC-UHFFFAOYSA-N
XLogP2.91
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.32
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

(3R,8aR)-3-cyclohexyl-1,2,3,5,6,7,8,8a-octahydroindolizine;hydrochloride
CID 18602170
Pyrido(1,2-a)indolium, dodecahydro-5-methyl-, iodide
CID 203045
6,8-Diethyl-5-propylindolizidine
CID 72760744
(5S,6R,8S,8aR)-6,8-diethyl-5-propyl-1,2,3,5,6,7,8,8a-octahydroindolizine
CID 15545699
(5S,6R,8R,8aS)-5-butyl-6,8-diethyl-1,2,3,5,6,7,8,8a-octahydroindolizine
CID 162913556
(5S,6R,8R,8aS)-6,8-diethyl-5-pentyl-1,2,3,5,6,7,8,8a-octahydroindolizine
CID 162964490
(5R,8R,8aS)-5-ethyl-8-methyl-1,2,3,5,6,7,8,8a-octahydroindolizine
CID 163106292
(8R,8aS)-8-methyl-1,2,3,5,6,7,8,8a-octahydroindolizine
CID 101002226
(5R,8R,8aS)-8-Methyl-5-(pent-4-yn-1-yl)octahydroindolizine
CID 586661
(5R,8R,8aS)-8-methyl-5-pent-4-ynyl-1,2,3,5,6,7,8,8a-octahydroindolizine
CID 10878296
(5R,8R)-8-Methyl-5-pentyloctahydroindolizine
CID 14265442
(8S,8aR)-8-methyl-1,2,3,5,6,7,8,8a-octahydroindolizine
CID 101002227

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-1,2,3,5,6,7,8,8a-octahydroindolizine?
The IUPAC name of 1-tert-butyl-1,2,3,5,6,7,8,8a-octahydroindolizine (CID 140656087) is 1-tert-butyl-1,2,3,5,6,7,8,8a-octahydroindolizine.
What is the SMILES notation for 1-tert-butyl-1,2,3,5,6,7,8,8a-octahydroindolizine?
The canonical SMILES for 1-tert-butyl-1,2,3,5,6,7,8,8a-octahydroindolizine is CC(C)(C)C1CCN2CCCCC12.
What is the InChIKey of 1-tert-butyl-1,2,3,5,6,7,8,8a-octahydroindolizine?
The InChIKey is MFMIHUHTHYBXMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N/c1-12(2,3)10-7-9-13-8-5-4-6-11(10)13/h10-11H,4-9H2,1-3H3.
What are the key properties of 1-tert-butyl-1,2,3,5,6,7,8,8a-octahydroindolizine?
1-tert-butyl-1,2,3,5,6,7,8,8a-octahydroindolizine has a molecular weight of 181.32 g/mol, XLogP of 2.91, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-1,2,3,5,6,7,8,8a-octahydroindolizine is sourced from PubChem (CID 140656087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).