(1S,8S)-1-hydroxy-7-(hydroxymethyl)-1,2,5,8-tetrahydropyrrolizin-3-one

C8H11NO3 — CID 130830876

IUPAC(1S,8S)-1-hydroxy-7-(hydroxymethyl)-1,2,5,8-tetrahydropyrrolizin-3-one
SMILESO=C1C[C@H](O)[C@@H]2C(CO)=CCN12
InChIInChI=1S/C8H11NO3/c10-4-5-1-2-9-7(12)3-6(11)8(5)9/h1,6,8,10-11H,2-4H2/t6-,8-/m0/s1
InChIKeyIMRIYXREMCLVTM-XPUUQOCRSA-N
MW169.18 g/mol
LogP-1.12
Rot. Bonds1

About (1S,8S)-1-hydroxy-7-(hydroxymethyl)-1,2,5,8-tetrahydropyrrolizin-3-one

(1S,8S)-1-hydroxy-7-(hydroxymethyl)-1,2,5,8-tetrahydropyrrolizin-3-one (PubChem CID 130830876) has the molecular formula C8H11NO3 and a molecular weight of 169.18 g/mol. Its IUPAC name is (1S,8S)-1-hydroxy-7-(hydroxymethyl)-1,2,5,8-tetrahydropyrrolizin-3-one.

Molecular Properties

Compound Name(1S,8S)-1-hydroxy-7-(hydroxymethyl)-1,2,5,8-tetrahydropyrrolizin-3-one
PubChem CID130830876
Molecular FormulaC8H11NO3
Molecular Weight169.18 g/mol
Exact Mass169.07
IUPAC Name(1S,8S)-1-hydroxy-7-(hydroxymethyl)-1,2,5,8-tetrahydropyrrolizin-3-one
SMILESO=C1C[C@H](O)[C@@H]2C(CO)=CCN12
InChIInChI=1S/C8H11NO3/c10-4-5-1-2-9-7(12)3-6(11)8(5)9/h1,6,8,10-11H,2-4H2/t6-,8-/m0/s1
InChIKeyIMRIYXREMCLVTM-XPUUQOCRSA-N
XLogP-1.12
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.18
LogP ≤ 5-1.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

7-Methylol-1,2,5,8-tetrahydropyrrolizin-3-one
CID 11073622
(8S)-7-(hydroxymethyl)-1,2,5,8-tetrahydropyrrolizin-3-one
CID 10877326
1-Hydroxy-7-(hydroxymethyl)-1,2,5,8-tetrahydropyrrolizin-3-one
CID 14021827
(7S,8R)-7-hydroxy-5-oxo-3,6,7,8-tetrahydropyrrolizine-1-carbaldehyde
CID 130839592
(1R,8S)-1-hydroxy-7-(hydroxymethyl)-1,2,5,8-tetrahydropyrrolizin-3-one
CID 130857838

Frequently Asked Questions

What is the IUPAC name of (1S,8S)-1-hydroxy-7-(hydroxymethyl)-1,2,5,8-tetrahydropyrrolizin-3-one?
The IUPAC name of (1S,8S)-1-hydroxy-7-(hydroxymethyl)-1,2,5,8-tetrahydropyrrolizin-3-one (CID 130830876) is (1S,8S)-1-hydroxy-7-(hydroxymethyl)-1,2,5,8-tetrahydropyrrolizin-3-one.
What is the SMILES notation for (1S,8S)-1-hydroxy-7-(hydroxymethyl)-1,2,5,8-tetrahydropyrrolizin-3-one?
The canonical SMILES for (1S,8S)-1-hydroxy-7-(hydroxymethyl)-1,2,5,8-tetrahydropyrrolizin-3-one is O=C1C[C@H](O)[C@@H]2C(CO)=CCN12.
What is the InChIKey of (1S,8S)-1-hydroxy-7-(hydroxymethyl)-1,2,5,8-tetrahydropyrrolizin-3-one?
The InChIKey is IMRIYXREMCLVTM-XPUUQOCRSA-N. The full InChI is InChI=1S/C8H11NO3/c10-4-5-1-2-9-7(12)3-6(11)8(5)9/h1,6,8,10-11H,2-4H2/t6-,8-/m0/s1.
What are the key properties of (1S,8S)-1-hydroxy-7-(hydroxymethyl)-1,2,5,8-tetrahydropyrrolizin-3-one?
(1S,8S)-1-hydroxy-7-(hydroxymethyl)-1,2,5,8-tetrahydropyrrolizin-3-one has a molecular weight of 169.18 g/mol, XLogP of -1.12, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,8S)-1-hydroxy-7-(hydroxymethyl)-1,2,5,8-tetrahydropyrrolizin-3-one is sourced from PubChem (CID 130830876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).