4-[(5R,8R,8aS)-8-methyl-1,2,3,5,6,7,8,8a-octahydroindolizin-5-yl]butan-1-ol

C13H25NO — CID 10536480

IUPAC4-[(5R,8R,8aS)-8-methyl-1,2,3,5,6,7,8,8a-octahydroindolizin-5-yl]butan-1-ol
SMILESC[C@@H]1CC[C@@H](CCCCO)N2CCC[C@@H]12
InChIInChI=1S/C13H25NO/c1-11-7-8-12(5-2-3-10-15)14-9-4-6-13(11)14/h11-13,15H,2-10H2,1H3/t11-,12-,13+/m1/s1
InChIKeyRRIOELZGRFYGGS-UPJWGTAASA-N
MW211.35 g/mol
LogP2.41
Rot. Bonds4

About 4-[(5R,8R,8aS)-8-methyl-1,2,3,5,6,7,8,8a-octahydroindolizin-5-yl]butan-1-ol

4-[(5R,8R,8aS)-8-methyl-1,2,3,5,6,7,8,8a-octahydroindolizin-5-yl]butan-1-ol (PubChem CID 10536480) has the molecular formula C13H25NO and a molecular weight of 211.35 g/mol. Its IUPAC name is 4-[(5R,8R,8aS)-8-methyl-1,2,3,5,6,7,8,8a-octahydroindolizin-5-yl]butan-1-ol.

Molecular Properties

Compound Name4-[(5R,8R,8aS)-8-methyl-1,2,3,5,6,7,8,8a-octahydroindolizin-5-yl]butan-1-ol
PubChem CID10536480
Molecular FormulaC13H25NO
Molecular Weight211.35 g/mol
Exact Mass211.19
IUPAC Name4-[(5R,8R,8aS)-8-methyl-1,2,3,5,6,7,8,8a-octahydroindolizin-5-yl]butan-1-ol
SMILESC[C@@H]1CC[C@@H](CCCCO)N2CCC[C@@H]12
InChIInChI=1S/C13H25NO/c1-11-7-8-12(5-2-3-10-15)14-9-4-6-13(11)14/h11-13,15H,2-10H2,1H3/t11-,12-,13+/m1/s1
InChIKeyRRIOELZGRFYGGS-UPJWGTAASA-N
XLogP2.41
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.35
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(5R,8R,8aS)-8-methyl-1,2,3,5,6,7,8,8a-octahydroindolizin-5-yl]butan-1-ol?
The IUPAC name of 4-[(5R,8R,8aS)-8-methyl-1,2,3,5,6,7,8,8a-octahydroindolizin-5-yl]butan-1-ol (CID 10536480) is 4-[(5R,8R,8aS)-8-methyl-1,2,3,5,6,7,8,8a-octahydroindolizin-5-yl]butan-1-ol.
What is the SMILES notation for 4-[(5R,8R,8aS)-8-methyl-1,2,3,5,6,7,8,8a-octahydroindolizin-5-yl]butan-1-ol?
The canonical SMILES for 4-[(5R,8R,8aS)-8-methyl-1,2,3,5,6,7,8,8a-octahydroindolizin-5-yl]butan-1-ol is C[C@@H]1CC[C@@H](CCCCO)N2CCC[C@@H]12.
What is the InChIKey of 4-[(5R,8R,8aS)-8-methyl-1,2,3,5,6,7,8,8a-octahydroindolizin-5-yl]butan-1-ol?
The InChIKey is RRIOELZGRFYGGS-UPJWGTAASA-N. The full InChI is InChI=1S/C13H25NO/c1-11-7-8-12(5-2-3-10-15)14-9-4-6-13(11)14/h11-13,15H,2-10H2,1H3/t11-,12-,13+/m1/s1.
What are the key properties of 4-[(5R,8R,8aS)-8-methyl-1,2,3,5,6,7,8,8a-octahydroindolizin-5-yl]butan-1-ol?
4-[(5R,8R,8aS)-8-methyl-1,2,3,5,6,7,8,8a-octahydroindolizin-5-yl]butan-1-ol has a molecular weight of 211.35 g/mol, XLogP of 2.41, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5R,8R,8aS)-8-methyl-1,2,3,5,6,7,8,8a-octahydroindolizin-5-yl]butan-1-ol is sourced from PubChem (CID 10536480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).