(1S,8aS)-1-(2-hydroxyethyl)-1,5,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyridin-3-one

C9H13NO3 — CID 11745276

IUPAC(1S,8aS)-1-(2-hydroxyethyl)-1,5,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyridin-3-one
SMILESO=C1O[C@@H](CCO)[C@@H]2CC=CCN12
InChIInChI=1S/C9H13NO3/c11-6-4-8-7-3-1-2-5-10(7)9(12)13-8/h1-2,7-8,11H,3-6H2/t7-,8-/m0/s1
InChIKeyUMIGZWQOEWAQDE-YUMQZZPRSA-N
MW183.21 g/mol
LogP0.52
Rot. Bonds2

About (1S,8aS)-1-(2-hydroxyethyl)-1,5,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyridin-3-one

(1S,8aS)-1-(2-hydroxyethyl)-1,5,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyridin-3-one (PubChem CID 11745276) has the molecular formula C9H13NO3 and a molecular weight of 183.21 g/mol. Its IUPAC name is (1S,8aS)-1-(2-hydroxyethyl)-1,5,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyridin-3-one.

Molecular Properties

Compound Name(1S,8aS)-1-(2-hydroxyethyl)-1,5,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyridin-3-one
PubChem CID11745276
Molecular FormulaC9H13NO3
Molecular Weight183.21 g/mol
Exact Mass183.09
IUPAC Name(1S,8aS)-1-(2-hydroxyethyl)-1,5,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyridin-3-one
SMILESO=C1O[C@@H](CCO)[C@@H]2CC=CCN12
InChIInChI=1S/C9H13NO3/c11-6-4-8-7-3-1-2-5-10(7)9(12)13-8/h1-2,7-8,11H,3-6H2/t7-,8-/m0/s1
InChIKeyUMIGZWQOEWAQDE-YUMQZZPRSA-N
XLogP0.52
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.21
LogP ≤ 50.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,8aS)-1-(2-hydroxyethyl)-1,5,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyridin-3-one?
The IUPAC name of (1S,8aS)-1-(2-hydroxyethyl)-1,5,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyridin-3-one (CID 11745276) is (1S,8aS)-1-(2-hydroxyethyl)-1,5,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyridin-3-one.
What is the SMILES notation for (1S,8aS)-1-(2-hydroxyethyl)-1,5,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyridin-3-one?
The canonical SMILES for (1S,8aS)-1-(2-hydroxyethyl)-1,5,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyridin-3-one is O=C1O[C@@H](CCO)[C@@H]2CC=CCN12.
What is the InChIKey of (1S,8aS)-1-(2-hydroxyethyl)-1,5,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyridin-3-one?
The InChIKey is UMIGZWQOEWAQDE-YUMQZZPRSA-N. The full InChI is InChI=1S/C9H13NO3/c11-6-4-8-7-3-1-2-5-10(7)9(12)13-8/h1-2,7-8,11H,3-6H2/t7-,8-/m0/s1.
What are the key properties of (1S,8aS)-1-(2-hydroxyethyl)-1,5,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyridin-3-one?
(1S,8aS)-1-(2-hydroxyethyl)-1,5,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyridin-3-one has a molecular weight of 183.21 g/mol, XLogP of 0.52, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,8aS)-1-(2-hydroxyethyl)-1,5,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyridin-3-one is sourced from PubChem (CID 11745276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).