1-[(8S,8aS)-8-hydroxy-2,3,5,6,7,8-hexahydro-1H-indolizin-8a-yl]-2-methylbutan-1-one

C13H23NO2 — CID 100958080

IUPAC1-[(8S,8aS)-8-hydroxy-2,3,5,6,7,8-hexahydro-1H-indolizin-8a-yl]-2-methylbutan-1-one
SMILESCCC(C)C(=O)[C@@]12CCCN1CCC[C@@H]2O
InChIInChI=1S/C13H23NO2/c1-3-10(2)12(16)13-7-5-9-14(13)8-4-6-11(13)15/h10-11,15H,3-9H2,1-2H3/t10?,11-,13-/m0/s1
InChIKeyUTIJTSCOLABWLI-KUNJKIHDSA-N
MW225.33 g/mol
LogP1.59
Rot. Bonds3

About 1-[(8S,8aS)-8-hydroxy-2,3,5,6,7,8-hexahydro-1H-indolizin-8a-yl]-2-methylbutan-1-one

1-[(8S,8aS)-8-hydroxy-2,3,5,6,7,8-hexahydro-1H-indolizin-8a-yl]-2-methylbutan-1-one (PubChem CID 100958080) has the molecular formula C13H23NO2 and a molecular weight of 225.33 g/mol. Its IUPAC name is 1-[(8S,8aS)-8-hydroxy-2,3,5,6,7,8-hexahydro-1H-indolizin-8a-yl]-2-methylbutan-1-one.

Molecular Properties

Compound Name1-[(8S,8aS)-8-hydroxy-2,3,5,6,7,8-hexahydro-1H-indolizin-8a-yl]-2-methylbutan-1-one
PubChem CID100958080
Molecular FormulaC13H23NO2
Molecular Weight225.33 g/mol
Exact Mass225.17
IUPAC Name1-[(8S,8aS)-8-hydroxy-2,3,5,6,7,8-hexahydro-1H-indolizin-8a-yl]-2-methylbutan-1-one
SMILESCCC(C)C(=O)[C@@]12CCCN1CCC[C@@H]2O
InChIInChI=1S/C13H23NO2/c1-3-10(2)12(16)13-7-5-9-14(13)8-4-6-11(13)15/h10-11,15H,3-9H2,1-2H3/t10?,11-,13-/m0/s1
InChIKeyUTIJTSCOLABWLI-KUNJKIHDSA-N
XLogP1.59
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.33
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[(8S,8aS)-8-hydroxy-2,3,5,6,7,8-hexahydro-1H-indolizin-8a-yl]-2-methylbutan-1-one with MolForge

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Related Compounds

tert-butyl (8S,8aS)-8-hydroxy-2,3,5,6,7,8-hexahydro-1H-indolizine-8a-carboxylate
CID 10911685
1-[(8S,8aS)-8-hydroxy-2,3,5,6,7,8-hexahydro-1H-indolizin-8a-yl]-2-methylpropan-1-one
CID 100958081

Frequently Asked Questions

What is the IUPAC name of 1-[(8S,8aS)-8-hydroxy-2,3,5,6,7,8-hexahydro-1H-indolizin-8a-yl]-2-methylbutan-1-one?
The IUPAC name of 1-[(8S,8aS)-8-hydroxy-2,3,5,6,7,8-hexahydro-1H-indolizin-8a-yl]-2-methylbutan-1-one (CID 100958080) is 1-[(8S,8aS)-8-hydroxy-2,3,5,6,7,8-hexahydro-1H-indolizin-8a-yl]-2-methylbutan-1-one.
What is the SMILES notation for 1-[(8S,8aS)-8-hydroxy-2,3,5,6,7,8-hexahydro-1H-indolizin-8a-yl]-2-methylbutan-1-one?
The canonical SMILES for 1-[(8S,8aS)-8-hydroxy-2,3,5,6,7,8-hexahydro-1H-indolizin-8a-yl]-2-methylbutan-1-one is CCC(C)C(=O)[C@@]12CCCN1CCC[C@@H]2O.
What is the InChIKey of 1-[(8S,8aS)-8-hydroxy-2,3,5,6,7,8-hexahydro-1H-indolizin-8a-yl]-2-methylbutan-1-one?
The InChIKey is UTIJTSCOLABWLI-KUNJKIHDSA-N. The full InChI is InChI=1S/C13H23NO2/c1-3-10(2)12(16)13-7-5-9-14(13)8-4-6-11(13)15/h10-11,15H,3-9H2,1-2H3/t10?,11-,13-/m0/s1.
What are the key properties of 1-[(8S,8aS)-8-hydroxy-2,3,5,6,7,8-hexahydro-1H-indolizin-8a-yl]-2-methylbutan-1-one?
1-[(8S,8aS)-8-hydroxy-2,3,5,6,7,8-hexahydro-1H-indolizin-8a-yl]-2-methylbutan-1-one has a molecular weight of 225.33 g/mol, XLogP of 1.59, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(8S,8aS)-8-hydroxy-2,3,5,6,7,8-hexahydro-1H-indolizin-8a-yl]-2-methylbutan-1-one is sourced from PubChem (CID 100958080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).