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

C12H21NO2 — CID 100958081

IUPAC1-[(8S,8aS)-8-hydroxy-2,3,5,6,7,8-hexahydro-1H-indolizin-8a-yl]-2-methylpropan-1-one
SMILESCC(C)C(=O)[C@@]12CCCN1CCC[C@@H]2O
InChIInChI=1S/C12H21NO2/c1-9(2)11(15)12-6-4-8-13(12)7-3-5-10(12)14/h9-10,14H,3-8H2,1-2H3/t10-,12-/m0/s1
InChIKeyIFCLYKSBDZQMOV-JQWIXIFHSA-N
MW211.30 g/mol
LogP1.20
Rot. Bonds2

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

1-[(8S,8aS)-8-hydroxy-2,3,5,6,7,8-hexahydro-1H-indolizin-8a-yl]-2-methylpropan-1-one (PubChem CID 100958081) has the molecular formula C12H21NO2 and a molecular weight of 211.30 g/mol. Its IUPAC name is 1-[(8S,8aS)-8-hydroxy-2,3,5,6,7,8-hexahydro-1H-indolizin-8a-yl]-2-methylpropan-1-one.

Molecular Properties

Compound Name1-[(8S,8aS)-8-hydroxy-2,3,5,6,7,8-hexahydro-1H-indolizin-8a-yl]-2-methylpropan-1-one
PubChem CID100958081
Molecular FormulaC12H21NO2
Molecular Weight211.30 g/mol
Exact Mass211.16
IUPAC Name1-[(8S,8aS)-8-hydroxy-2,3,5,6,7,8-hexahydro-1H-indolizin-8a-yl]-2-methylpropan-1-one
SMILESCC(C)C(=O)[C@@]12CCCN1CCC[C@@H]2O
InChIInChI=1S/C12H21NO2/c1-9(2)11(15)12-6-4-8-13(12)7-3-5-10(12)14/h9-10,14H,3-8H2,1-2H3/t10-,12-/m0/s1
InChIKeyIFCLYKSBDZQMOV-JQWIXIFHSA-N
XLogP1.20
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.30
LogP ≤ 51.20
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-methylpropan-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-methylbutan-1-one
CID 100958080

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-methylpropan-1-one?
The IUPAC name of 1-[(8S,8aS)-8-hydroxy-2,3,5,6,7,8-hexahydro-1H-indolizin-8a-yl]-2-methylpropan-1-one (CID 100958081) is 1-[(8S,8aS)-8-hydroxy-2,3,5,6,7,8-hexahydro-1H-indolizin-8a-yl]-2-methylpropan-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-methylpropan-1-one?
The canonical SMILES for 1-[(8S,8aS)-8-hydroxy-2,3,5,6,7,8-hexahydro-1H-indolizin-8a-yl]-2-methylpropan-1-one is CC(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-methylpropan-1-one?
The InChIKey is IFCLYKSBDZQMOV-JQWIXIFHSA-N. The full InChI is InChI=1S/C12H21NO2/c1-9(2)11(15)12-6-4-8-13(12)7-3-5-10(12)14/h9-10,14H,3-8H2,1-2H3/t10-,12-/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-methylpropan-1-one?
1-[(8S,8aS)-8-hydroxy-2,3,5,6,7,8-hexahydro-1H-indolizin-8a-yl]-2-methylpropan-1-one has a molecular weight of 211.30 g/mol, XLogP of 1.20, 2 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-methylpropan-1-one is sourced from PubChem (CID 100958081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).