(5S,8R,8aS)-8-methyl-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizine-5-carbaldehyde

C10H15NO2 — CID 130905591

IUPAC(5S,8R,8aS)-8-methyl-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizine-5-carbaldehyde
SMILESC[C@@H]1CC[C@@H](C=O)N2C(=O)CC[C@@H]12
InChIInChI=1S/C10H15NO2/c1-7-2-3-8(6-12)11-9(7)4-5-10(11)13/h6-9H,2-5H2,1H3/t7-,8+,9+/m1/s1
InChIKeyZZODKCLIDWXFND-VGMNWLOBSA-N
MW181.23 g/mol
LogP0.97
Rot. Bonds1

About (5S,8R,8aS)-8-methyl-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizine-5-carbaldehyde

(5S,8R,8aS)-8-methyl-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizine-5-carbaldehyde (PubChem CID 130905591) has the molecular formula C10H15NO2 and a molecular weight of 181.23 g/mol. Its IUPAC name is (5S,8R,8aS)-8-methyl-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizine-5-carbaldehyde.

Molecular Properties

Compound Name(5S,8R,8aS)-8-methyl-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizine-5-carbaldehyde
PubChem CID130905591
Molecular FormulaC10H15NO2
Molecular Weight181.23 g/mol
Exact Mass181.11
IUPAC Name(5S,8R,8aS)-8-methyl-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizine-5-carbaldehyde
SMILESC[C@@H]1CC[C@@H](C=O)N2C(=O)CC[C@@H]12
InChIInChI=1S/C10H15NO2/c1-7-2-3-8(6-12)11-9(7)4-5-10(11)13/h6-9H,2-5H2,1H3/t7-,8+,9+/m1/s1
InChIKeyZZODKCLIDWXFND-VGMNWLOBSA-N
XLogP0.97
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.23
LogP ≤ 50.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

7-methyl-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one
CID 14866501
3(2H)-Indolizinone, hexahydro-8-methyl-, cis-
CID 10702022
Trans-8-methylhexahydroindolizin-3(2H)-one
CID 10773167
3-[(1S,8aS)-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizin-1-yl]propanal
CID 102029198
2-(3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-5-yl)acetaldehyde
CID 130035986
(8R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizine-8-carbaldehyde
CID 134860614
(7R,8aR)-7-methyl-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one
CID 135038980
(8S,8aS)-8-ethyl-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one
CID 145997383
6-methyl-1,2,3,4,5,6-hexahydro-(7H)-cyclopentapyridine-7-one
CID 6429127
(5R,7S,8aR)-5,7-dimethyl-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one
CID 11367214
(5R,7R,8aR)-5,7-dimethyl-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one
CID 11389614
2-(1,3-Dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetaldehyde
CID 22405468

Frequently Asked Questions

What is the IUPAC name of (5S,8R,8aS)-8-methyl-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizine-5-carbaldehyde?
The IUPAC name of (5S,8R,8aS)-8-methyl-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizine-5-carbaldehyde (CID 130905591) is (5S,8R,8aS)-8-methyl-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizine-5-carbaldehyde.
What is the SMILES notation for (5S,8R,8aS)-8-methyl-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizine-5-carbaldehyde?
The canonical SMILES for (5S,8R,8aS)-8-methyl-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizine-5-carbaldehyde is C[C@@H]1CC[C@@H](C=O)N2C(=O)CC[C@@H]12.
What is the InChIKey of (5S,8R,8aS)-8-methyl-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizine-5-carbaldehyde?
The InChIKey is ZZODKCLIDWXFND-VGMNWLOBSA-N. The full InChI is InChI=1S/C10H15NO2/c1-7-2-3-8(6-12)11-9(7)4-5-10(11)13/h6-9H,2-5H2,1H3/t7-,8+,9+/m1/s1.
What are the key properties of (5S,8R,8aS)-8-methyl-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizine-5-carbaldehyde?
(5S,8R,8aS)-8-methyl-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizine-5-carbaldehyde has a molecular weight of 181.23 g/mol, XLogP of 0.97, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,8R,8aS)-8-methyl-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizine-5-carbaldehyde is sourced from PubChem (CID 130905591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).