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

C9H13NO2 — CID 134860614

IUPAC(8R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizine-8-carbaldehyde
SMILESO=C[C@@H]1CCCN2C(=O)CC[C@@H]12
InChIInChI=1S/C9H13NO2/c11-6-7-2-1-5-10-8(7)3-4-9(10)12/h6-8H,1-5H2/t7-,8-/m0/s1
InChIKeyAPEQHCSMKDSYPF-YUMQZZPRSA-N
MW167.21 g/mol
LogP0.59
Rot. Bonds1

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

(8R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizine-8-carbaldehyde (PubChem CID 134860614) has the molecular formula C9H13NO2 and a molecular weight of 167.21 g/mol. Its IUPAC name is (8R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizine-8-carbaldehyde.

Molecular Properties

Compound Name(8R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizine-8-carbaldehyde
PubChem CID134860614
Molecular FormulaC9H13NO2
Molecular Weight167.21 g/mol
Exact Mass167.09
IUPAC Name(8R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizine-8-carbaldehyde
SMILESO=C[C@@H]1CCCN2C(=O)CC[C@@H]12
InChIInChI=1S/C9H13NO2/c11-6-7-2-1-5-10-8(7)3-4-9(10)12/h6-8H,1-5H2/t7-,8-/m0/s1
InChIKeyAPEQHCSMKDSYPF-YUMQZZPRSA-N
XLogP0.59
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.21
LogP ≤ 50.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (8R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizine-8-carbaldehyde?
The IUPAC name of (8R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizine-8-carbaldehyde (CID 134860614) is (8R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizine-8-carbaldehyde.
What is the SMILES notation for (8R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizine-8-carbaldehyde?
The canonical SMILES for (8R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizine-8-carbaldehyde is O=C[C@@H]1CCCN2C(=O)CC[C@@H]12.
What is the InChIKey of (8R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizine-8-carbaldehyde?
The InChIKey is APEQHCSMKDSYPF-YUMQZZPRSA-N. The full InChI is InChI=1S/C9H13NO2/c11-6-7-2-1-5-10-8(7)3-4-9(10)12/h6-8H,1-5H2/t7-,8-/m0/s1.
What are the key properties of (8R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizine-8-carbaldehyde?
(8R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizine-8-carbaldehyde has a molecular weight of 167.21 g/mol, XLogP of 0.59, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizine-8-carbaldehyde is sourced from PubChem (CID 134860614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).