(3R,5R,8aS)-3-butyl-5-(2-ethyl-1,3-dioxolan-2-yl)-1,2,3,5,6,7,8,8a-octahydroindolizine

C17H31NO2 — CID 11022346

IUPAC(3R,5R,8aS)-3-butyl-5-(2-ethyl-1,3-dioxolan-2-yl)-1,2,3,5,6,7,8,8a-octahydroindolizine
SMILESCCCC[C@@H]1CC[C@@H]2CCC[C@H](C3(CC)OCCO3)N12
InChIInChI=1S/C17H31NO2/c1-3-5-7-14-10-11-15-8-6-9-16(18(14)15)17(4-2)19-12-13-20-17/h14-16H,3-13H2,1-2H3/t14-,15+,16-/m1/s1
InChIKeyLXAFWTXPTRQLOY-OWCLPIDISA-N
MW281.44 g/mol
LogP3.72
Rot. Bonds5

About (3R,5R,8aS)-3-butyl-5-(2-ethyl-1,3-dioxolan-2-yl)-1,2,3,5,6,7,8,8a-octahydroindolizine

(3R,5R,8aS)-3-butyl-5-(2-ethyl-1,3-dioxolan-2-yl)-1,2,3,5,6,7,8,8a-octahydroindolizine (PubChem CID 11022346) has the molecular formula C17H31NO2 and a molecular weight of 281.44 g/mol. Its IUPAC name is (3R,5R,8aS)-3-butyl-5-(2-ethyl-1,3-dioxolan-2-yl)-1,2,3,5,6,7,8,8a-octahydroindolizine.

Molecular Properties

Compound Name(3R,5R,8aS)-3-butyl-5-(2-ethyl-1,3-dioxolan-2-yl)-1,2,3,5,6,7,8,8a-octahydroindolizine
PubChem CID11022346
Molecular FormulaC17H31NO2
Molecular Weight281.44 g/mol
Exact Mass281.24
IUPAC Name(3R,5R,8aS)-3-butyl-5-(2-ethyl-1,3-dioxolan-2-yl)-1,2,3,5,6,7,8,8a-octahydroindolizine
SMILESCCCC[C@@H]1CC[C@@H]2CCC[C@H](C3(CC)OCCO3)N12
InChIInChI=1S/C17H31NO2/c1-3-5-7-14-10-11-15-8-6-9-16(18(14)15)17(4-2)19-12-13-20-17/h14-16H,3-13H2,1-2H3/t14-,15+,16-/m1/s1
InChIKeyLXAFWTXPTRQLOY-OWCLPIDISA-N
XLogP3.72
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.44
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (3R,5R,8aS)-3-butyl-5-(2-ethyl-1,3-dioxolan-2-yl)-1,2,3,5,6,7,8,8a-octahydroindolizine 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

3-[(3R,8aR)-3-butyl-1,2,3,5,6,7,8,8a-octahydroindolizin-5-yl]propan-1-ol
CID 134827947
1-(3-butyl-1,2,3,5,6,7,8,8a-octahydroindolizin-5-yl)propan-1-one
CID 85299700
(3R,5S,9aS)-5-methyl-3-nonyl-2,3,5,6,7,8,9,9a-octahydro-1H-pyrrolo[1,2-a]azepine
CID 101108976
3-butyl-1,2,3,5,6,7,8,8a-octahydroindolizine
CID 579931
2-[(1S,3aS,5aS,6R,9aR)-6-pentyl-1,2,3,3a,4,5,5a,6,7,8,9,9a-dodecahydropyrrolo[1,2-a]quinolin-1-yl]ethanol
CID 101487400
3-heptyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
CID 10536398
3-pentyl-1,2,3,5,6,7,8,8a-octahydroindolizine
CID 67906511
4-methyl-6-propyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine
CID 75581377
(3R,6S,8aR)-3-butyl-1,2,3,5,6,7,8,8a-octahydroindolizin-6-ol
CID 101119479
trans-(1R,2R)-1-butyl-2-propylcyclopentane
CID 14574886
8-cyclobutyl-8-azabicyclo[3.2.1]octane
CID 23151234
1-[5-butyl-8-(2-hydroxyethyl)-2,3,5,6,7,8-hexahydro-1H-indolizin-8a-yl]ethanone
CID 134853000

Frequently Asked Questions

What is the IUPAC name of (3R,5R,8aS)-3-butyl-5-(2-ethyl-1,3-dioxolan-2-yl)-1,2,3,5,6,7,8,8a-octahydroindolizine?
The IUPAC name of (3R,5R,8aS)-3-butyl-5-(2-ethyl-1,3-dioxolan-2-yl)-1,2,3,5,6,7,8,8a-octahydroindolizine (CID 11022346) is (3R,5R,8aS)-3-butyl-5-(2-ethyl-1,3-dioxolan-2-yl)-1,2,3,5,6,7,8,8a-octahydroindolizine.
What is the SMILES notation for (3R,5R,8aS)-3-butyl-5-(2-ethyl-1,3-dioxolan-2-yl)-1,2,3,5,6,7,8,8a-octahydroindolizine?
The canonical SMILES for (3R,5R,8aS)-3-butyl-5-(2-ethyl-1,3-dioxolan-2-yl)-1,2,3,5,6,7,8,8a-octahydroindolizine is CCCC[C@@H]1CC[C@@H]2CCC[C@H](C3(CC)OCCO3)N12.
What is the InChIKey of (3R,5R,8aS)-3-butyl-5-(2-ethyl-1,3-dioxolan-2-yl)-1,2,3,5,6,7,8,8a-octahydroindolizine?
The InChIKey is LXAFWTXPTRQLOY-OWCLPIDISA-N. The full InChI is InChI=1S/C17H31NO2/c1-3-5-7-14-10-11-15-8-6-9-16(18(14)15)17(4-2)19-12-13-20-17/h14-16H,3-13H2,1-2H3/t14-,15+,16-/m1/s1.
What are the key properties of (3R,5R,8aS)-3-butyl-5-(2-ethyl-1,3-dioxolan-2-yl)-1,2,3,5,6,7,8,8a-octahydroindolizine?
(3R,5R,8aS)-3-butyl-5-(2-ethyl-1,3-dioxolan-2-yl)-1,2,3,5,6,7,8,8a-octahydroindolizine has a molecular weight of 281.44 g/mol, XLogP of 3.72, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5R,8aS)-3-butyl-5-(2-ethyl-1,3-dioxolan-2-yl)-1,2,3,5,6,7,8,8a-octahydroindolizine is sourced from PubChem (CID 11022346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).