(7S,8R)-7-hydroxy-5-oxo-3,6,7,8-tetrahydropyrrolizine-1-carbaldehyde

C8H9NO3 — CID 130839592

IUPAC(7S,8R)-7-hydroxy-5-oxo-3,6,7,8-tetrahydropyrrolizine-1-carbaldehyde
SMILESO=CC1=CCN2C(=O)C[C@H](O)[C@@H]12
InChIInChI=1S/C8H9NO3/c10-4-5-1-2-9-7(12)3-6(11)8(5)9/h1,4,6,8,11H,2-3H2/t6-,8+/m0/s1
InChIKeyOLVYXAOFUDUGIA-POYBYMJQSA-N
MW167.16 g/mol
LogP-0.91
Rot. Bonds1

About (7S,8R)-7-hydroxy-5-oxo-3,6,7,8-tetrahydropyrrolizine-1-carbaldehyde

(7S,8R)-7-hydroxy-5-oxo-3,6,7,8-tetrahydropyrrolizine-1-carbaldehyde (PubChem CID 130839592) has the molecular formula C8H9NO3 and a molecular weight of 167.16 g/mol. Its IUPAC name is (7S,8R)-7-hydroxy-5-oxo-3,6,7,8-tetrahydropyrrolizine-1-carbaldehyde.

Molecular Properties

Compound Name(7S,8R)-7-hydroxy-5-oxo-3,6,7,8-tetrahydropyrrolizine-1-carbaldehyde
PubChem CID130839592
Molecular FormulaC8H9NO3
Molecular Weight167.16 g/mol
Exact Mass167.06
IUPAC Name(7S,8R)-7-hydroxy-5-oxo-3,6,7,8-tetrahydropyrrolizine-1-carbaldehyde
SMILESO=CC1=CCN2C(=O)C[C@H](O)[C@@H]12
InChIInChI=1S/C8H9NO3/c10-4-5-1-2-9-7(12)3-6(11)8(5)9/h1,4,6,8,11H,2-3H2/t6-,8+/m0/s1
InChIKeyOLVYXAOFUDUGIA-POYBYMJQSA-N
XLogP-0.91
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.16
LogP ≤ 5-0.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (7S,8R)-7-hydroxy-5-oxo-3,6,7,8-tetrahydropyrrolizine-1-carbaldehyde?
The IUPAC name of (7S,8R)-7-hydroxy-5-oxo-3,6,7,8-tetrahydropyrrolizine-1-carbaldehyde (CID 130839592) is (7S,8R)-7-hydroxy-5-oxo-3,6,7,8-tetrahydropyrrolizine-1-carbaldehyde.
What is the SMILES notation for (7S,8R)-7-hydroxy-5-oxo-3,6,7,8-tetrahydropyrrolizine-1-carbaldehyde?
The canonical SMILES for (7S,8R)-7-hydroxy-5-oxo-3,6,7,8-tetrahydropyrrolizine-1-carbaldehyde is O=CC1=CCN2C(=O)C[C@H](O)[C@@H]12.
What is the InChIKey of (7S,8R)-7-hydroxy-5-oxo-3,6,7,8-tetrahydropyrrolizine-1-carbaldehyde?
The InChIKey is OLVYXAOFUDUGIA-POYBYMJQSA-N. The full InChI is InChI=1S/C8H9NO3/c10-4-5-1-2-9-7(12)3-6(11)8(5)9/h1,4,6,8,11H,2-3H2/t6-,8+/m0/s1.
What are the key properties of (7S,8R)-7-hydroxy-5-oxo-3,6,7,8-tetrahydropyrrolizine-1-carbaldehyde?
(7S,8R)-7-hydroxy-5-oxo-3,6,7,8-tetrahydropyrrolizine-1-carbaldehyde has a molecular weight of 167.16 g/mol, XLogP of -0.91, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (7S,8R)-7-hydroxy-5-oxo-3,6,7,8-tetrahydropyrrolizine-1-carbaldehyde is sourced from PubChem (CID 130839592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).