(3S,6S,8aS)-6-(3-aminopropyl)-6-methyl-5-oxo-1,2,3,8a-tetrahydroindolizine-3-carbaldehyde

C13H20N2O2 — CID 166811691

IUPAC(3S,6S,8aS)-6-(3-aminopropyl)-6-methyl-5-oxo-1,2,3,8a-tetrahydroindolizine-3-carbaldehyde
SMILESC[C@]1(CCCN)C=C[C@@H]2CC[C@@H](C=O)N2C1=O
InChIInChI=1S/C13H20N2O2/c1-13(6-2-8-14)7-5-10-3-4-11(9-16)15(10)12(13)17/h5,7,9-11H,2-4,6,8,14H2,1H3/t10-,11-,13-/m0/s1
InChIKeyGILHGCAZJWVTRY-GVXVVHGQSA-N
MW236.31 g/mol
LogP0.86
Rot. Bonds4

About (3S,6S,8aS)-6-(3-aminopropyl)-6-methyl-5-oxo-1,2,3,8a-tetrahydroindolizine-3-carbaldehyde

(3S,6S,8aS)-6-(3-aminopropyl)-6-methyl-5-oxo-1,2,3,8a-tetrahydroindolizine-3-carbaldehyde (PubChem CID 166811691) has the molecular formula C13H20N2O2 and a molecular weight of 236.31 g/mol. Its IUPAC name is (3S,6S,8aS)-6-(3-aminopropyl)-6-methyl-5-oxo-1,2,3,8a-tetrahydroindolizine-3-carbaldehyde.

Molecular Properties

Compound Name(3S,6S,8aS)-6-(3-aminopropyl)-6-methyl-5-oxo-1,2,3,8a-tetrahydroindolizine-3-carbaldehyde
PubChem CID166811691
Molecular FormulaC13H20N2O2
Molecular Weight236.31 g/mol
Exact Mass236.15
IUPAC Name(3S,6S,8aS)-6-(3-aminopropyl)-6-methyl-5-oxo-1,2,3,8a-tetrahydroindolizine-3-carbaldehyde
SMILESC[C@]1(CCCN)C=C[C@@H]2CC[C@@H](C=O)N2C1=O
InChIInChI=1S/C13H20N2O2/c1-13(6-2-8-14)7-5-10-3-4-11(9-16)15(10)12(13)17/h5,7,9-11H,2-4,6,8,14H2,1H3/t10-,11-,13-/m0/s1
InChIKeyGILHGCAZJWVTRY-GVXVVHGQSA-N
XLogP0.86
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S,6S,8aS)-6-(3-aminopropyl)-6-methyl-5-oxo-1,2,3,8a-tetrahydroindolizine-3-carbaldehyde?
The IUPAC name of (3S,6S,8aS)-6-(3-aminopropyl)-6-methyl-5-oxo-1,2,3,8a-tetrahydroindolizine-3-carbaldehyde (CID 166811691) is (3S,6S,8aS)-6-(3-aminopropyl)-6-methyl-5-oxo-1,2,3,8a-tetrahydroindolizine-3-carbaldehyde.
What is the SMILES notation for (3S,6S,8aS)-6-(3-aminopropyl)-6-methyl-5-oxo-1,2,3,8a-tetrahydroindolizine-3-carbaldehyde?
The canonical SMILES for (3S,6S,8aS)-6-(3-aminopropyl)-6-methyl-5-oxo-1,2,3,8a-tetrahydroindolizine-3-carbaldehyde is C[C@]1(CCCN)C=C[C@@H]2CC[C@@H](C=O)N2C1=O.
What is the InChIKey of (3S,6S,8aS)-6-(3-aminopropyl)-6-methyl-5-oxo-1,2,3,8a-tetrahydroindolizine-3-carbaldehyde?
The InChIKey is GILHGCAZJWVTRY-GVXVVHGQSA-N. The full InChI is InChI=1S/C13H20N2O2/c1-13(6-2-8-14)7-5-10-3-4-11(9-16)15(10)12(13)17/h5,7,9-11H,2-4,6,8,14H2,1H3/t10-,11-,13-/m0/s1.
What are the key properties of (3S,6S,8aS)-6-(3-aminopropyl)-6-methyl-5-oxo-1,2,3,8a-tetrahydroindolizine-3-carbaldehyde?
(3S,6S,8aS)-6-(3-aminopropyl)-6-methyl-5-oxo-1,2,3,8a-tetrahydroindolizine-3-carbaldehyde has a molecular weight of 236.31 g/mol, XLogP of 0.86, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S,8aS)-6-(3-aminopropyl)-6-methyl-5-oxo-1,2,3,8a-tetrahydroindolizine-3-carbaldehyde is sourced from PubChem (CID 166811691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).