3-[(5R,8R,8aS)-8-methyl-1,2,3,5,8,8a-hexahydroindolizin-5-yl]propan-1-ol

C12H21NO — CID 10584018

IUPAC3-[(5R,8R,8aS)-8-methyl-1,2,3,5,8,8a-hexahydroindolizin-5-yl]propan-1-ol
SMILESC[C@@H]1C=C[C@@H](CCCO)N2CCC[C@@H]12
InChIInChI=1S/C12H21NO/c1-10-6-7-11(4-3-9-14)13-8-2-5-12(10)13/h6-7,10-12,14H,2-5,8-9H2,1H3/t10-,11-,12+/m1/s1
InChIKeyMLWNLRGVJWBCEO-UTUOFQBUSA-N
MW195.31 g/mol
LogP1.80
Rot. Bonds3

About 3-[(5R,8R,8aS)-8-methyl-1,2,3,5,8,8a-hexahydroindolizin-5-yl]propan-1-ol

3-[(5R,8R,8aS)-8-methyl-1,2,3,5,8,8a-hexahydroindolizin-5-yl]propan-1-ol (PubChem CID 10584018) has the molecular formula C12H21NO and a molecular weight of 195.31 g/mol. Its IUPAC name is 3-[(5R,8R,8aS)-8-methyl-1,2,3,5,8,8a-hexahydroindolizin-5-yl]propan-1-ol.

Molecular Properties

Compound Name3-[(5R,8R,8aS)-8-methyl-1,2,3,5,8,8a-hexahydroindolizin-5-yl]propan-1-ol
PubChem CID10584018
Molecular FormulaC12H21NO
Molecular Weight195.31 g/mol
Exact Mass195.16
IUPAC Name3-[(5R,8R,8aS)-8-methyl-1,2,3,5,8,8a-hexahydroindolizin-5-yl]propan-1-ol
SMILESC[C@@H]1C=C[C@@H](CCCO)N2CCC[C@@H]12
InChIInChI=1S/C12H21NO/c1-10-6-7-11(4-3-9-14)13-8-2-5-12(10)13/h6-7,10-12,14H,2-5,8-9H2,1H3/t10-,11-,12+/m1/s1
InChIKeyMLWNLRGVJWBCEO-UTUOFQBUSA-N
XLogP1.80
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.31
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-[(5R,8R,8aS)-8-methyl-1,2,3,5,8,8a-hexahydroindolizin-5-yl]propan-1-ol with MolForge

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Related Compounds

(2S,5R,6Z)-6-[(8aS)-2,3,5,8a-tetrahydro-1H-indolizin-6-ylidene]-5-methylhexan-2-ol
CID 162955588
3-(1-Cyclohex-2-en-1-ylpyrrolidin-2-yl)propan-1-ol
CID 56789989
(2S,5R,6E)-6-[(8aS)-2,3,5,8a-tetrahydro-1H-indolizin-6-ylidene]-5-methylhexan-2-ol
CID 15939796
(5R,Z)-5-Methyl-6-((S)-1,2,3,8a-tetrahydroindolizin-6(5H)-ylidene)hexan-2-ol
CID 91723904
2-[1-(4-methylpentan-2-yl)-3,6-dihydro-2H-pyridin-2-yl]ethanol
CID 20655774
cyclobutyl-[(2S)-2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)pyrrolidin-1-yl]methanol
CID 129190716
Ethane;methanol;1-methyl-2,3,3a,4,5,7a-hexahydroindole
CID 141806378
(2-Methyl-1,3,3a,4,7,7a-hexahydroisoindol-4-yl)methanol
CID 141828051
(2-Methyl-1,3,3a,4,5,7a-hexahydroisoindol-4-yl)methanol
CID 141838304
cyclohexylmethanol;methane;1-methyl-2-[(E)-prop-1-enyl]pyrrolidine;hydrate
CID 143016893
Cyclohex-3-en-1-yl(diethylamino)methanol
CID 145571397
(4S)-4-(methoxymethyl)-1-methyl-2-[(E)-prop-1-enyl]pyrrolidine
CID 164922043

Frequently Asked Questions

What is the IUPAC name of 3-[(5R,8R,8aS)-8-methyl-1,2,3,5,8,8a-hexahydroindolizin-5-yl]propan-1-ol?
The IUPAC name of 3-[(5R,8R,8aS)-8-methyl-1,2,3,5,8,8a-hexahydroindolizin-5-yl]propan-1-ol (CID 10584018) is 3-[(5R,8R,8aS)-8-methyl-1,2,3,5,8,8a-hexahydroindolizin-5-yl]propan-1-ol.
What is the SMILES notation for 3-[(5R,8R,8aS)-8-methyl-1,2,3,5,8,8a-hexahydroindolizin-5-yl]propan-1-ol?
The canonical SMILES for 3-[(5R,8R,8aS)-8-methyl-1,2,3,5,8,8a-hexahydroindolizin-5-yl]propan-1-ol is C[C@@H]1C=C[C@@H](CCCO)N2CCC[C@@H]12.
What is the InChIKey of 3-[(5R,8R,8aS)-8-methyl-1,2,3,5,8,8a-hexahydroindolizin-5-yl]propan-1-ol?
The InChIKey is MLWNLRGVJWBCEO-UTUOFQBUSA-N. The full InChI is InChI=1S/C12H21NO/c1-10-6-7-11(4-3-9-14)13-8-2-5-12(10)13/h6-7,10-12,14H,2-5,8-9H2,1H3/t10-,11-,12+/m1/s1.
What are the key properties of 3-[(5R,8R,8aS)-8-methyl-1,2,3,5,8,8a-hexahydroindolizin-5-yl]propan-1-ol?
3-[(5R,8R,8aS)-8-methyl-1,2,3,5,8,8a-hexahydroindolizin-5-yl]propan-1-ol has a molecular weight of 195.31 g/mol, XLogP of 1.80, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5R,8R,8aS)-8-methyl-1,2,3,5,8,8a-hexahydroindolizin-5-yl]propan-1-ol is sourced from PubChem (CID 10584018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).