(1S,8R)-5-oxo-1,2,3,8-tetrahydropyrrolizine-1-carbaldehyde

C8H9NO2 — CID 45083715

IUPAC(1S,8R)-5-oxo-1,2,3,8-tetrahydropyrrolizine-1-carbaldehyde
SMILESO=C[C@H]1CCN2C(=O)C=C[C@H]12
InChIInChI=1S/C8H9NO2/c10-5-6-3-4-9-7(6)1-2-8(9)11/h1-2,5-7H,3-4H2/t6-,7-/m1/s1
InChIKeyDALSGABBFDNDEN-RNFRBKRXSA-N
MW151.17 g/mol
LogP-0.03
Rot. Bonds1

About (1S,8R)-5-oxo-1,2,3,8-tetrahydropyrrolizine-1-carbaldehyde

(1S,8R)-5-oxo-1,2,3,8-tetrahydropyrrolizine-1-carbaldehyde (PubChem CID 45083715) has the molecular formula C8H9NO2 and a molecular weight of 151.17 g/mol. Its IUPAC name is (1S,8R)-5-oxo-1,2,3,8-tetrahydropyrrolizine-1-carbaldehyde.

Molecular Properties

Compound Name(1S,8R)-5-oxo-1,2,3,8-tetrahydropyrrolizine-1-carbaldehyde
PubChem CID45083715
Molecular FormulaC8H9NO2
Molecular Weight151.17 g/mol
Exact Mass151.06
IUPAC Name(1S,8R)-5-oxo-1,2,3,8-tetrahydropyrrolizine-1-carbaldehyde
SMILESO=C[C@H]1CCN2C(=O)C=C[C@H]12
InChIInChI=1S/C8H9NO2/c10-5-6-3-4-9-7(6)1-2-8(9)11/h1-2,5-7H,3-4H2/t6-,7-/m1/s1
InChIKeyDALSGABBFDNDEN-RNFRBKRXSA-N
XLogP-0.03
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500151.17
LogP ≤ 5-0.03
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 (1S,8R)-5-oxo-1,2,3,8-tetrahydropyrrolizine-1-carbaldehyde?
The IUPAC name of (1S,8R)-5-oxo-1,2,3,8-tetrahydropyrrolizine-1-carbaldehyde (CID 45083715) is (1S,8R)-5-oxo-1,2,3,8-tetrahydropyrrolizine-1-carbaldehyde.
What is the SMILES notation for (1S,8R)-5-oxo-1,2,3,8-tetrahydropyrrolizine-1-carbaldehyde?
The canonical SMILES for (1S,8R)-5-oxo-1,2,3,8-tetrahydropyrrolizine-1-carbaldehyde is O=C[C@H]1CCN2C(=O)C=C[C@H]12.
What is the InChIKey of (1S,8R)-5-oxo-1,2,3,8-tetrahydropyrrolizine-1-carbaldehyde?
The InChIKey is DALSGABBFDNDEN-RNFRBKRXSA-N. The full InChI is InChI=1S/C8H9NO2/c10-5-6-3-4-9-7(6)1-2-8(9)11/h1-2,5-7H,3-4H2/t6-,7-/m1/s1.
What are the key properties of (1S,8R)-5-oxo-1,2,3,8-tetrahydropyrrolizine-1-carbaldehyde?
(1S,8R)-5-oxo-1,2,3,8-tetrahydropyrrolizine-1-carbaldehyde has a molecular weight of 151.17 g/mol, XLogP of -0.03, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,8R)-5-oxo-1,2,3,8-tetrahydropyrrolizine-1-carbaldehyde is sourced from PubChem (CID 45083715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).