(5R,8aR)-8-hydroxy-5-methyl-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one

C8H13NO3 — CID 130978090

IUPAC(5R,8aR)-8-hydroxy-5-methyl-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one
SMILESC[C@@H]1CCC(O)[C@H]2COC(=O)N12
InChIInChI=1S/C8H13NO3/c1-5-2-3-7(10)6-4-12-8(11)9(5)6/h5-7,10H,2-4H2,1H3/t5-,6-,7?/m1/s1
InChIKeyZIYZOGYFSYPJGL-CQMSUOBXSA-N
MW171.20 g/mol
LogP0.35
Rot. Bonds

About (5R,8aR)-8-hydroxy-5-methyl-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one

(5R,8aR)-8-hydroxy-5-methyl-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one (PubChem CID 130978090) has the molecular formula C8H13NO3 and a molecular weight of 171.20 g/mol. Its IUPAC name is (5R,8aR)-8-hydroxy-5-methyl-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one.

Molecular Properties

Compound Name(5R,8aR)-8-hydroxy-5-methyl-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one
PubChem CID130978090
Molecular FormulaC8H13NO3
Molecular Weight171.20 g/mol
Exact Mass171.09
IUPAC Name(5R,8aR)-8-hydroxy-5-methyl-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one
SMILESC[C@@H]1CCC(O)[C@H]2COC(=O)N12
InChIInChI=1S/C8H13NO3/c1-5-2-3-7(10)6-4-12-8(11)9(5)6/h5-7,10H,2-4H2,1H3/t5-,6-,7?/m1/s1
InChIKeyZIYZOGYFSYPJGL-CQMSUOBXSA-N
XLogP0.35
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.20
LogP ≤ 50.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (5R,8aR)-8-hydroxy-5-methyl-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one?
The IUPAC name of (5R,8aR)-8-hydroxy-5-methyl-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one (CID 130978090) is (5R,8aR)-8-hydroxy-5-methyl-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one.
What is the SMILES notation for (5R,8aR)-8-hydroxy-5-methyl-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one?
The canonical SMILES for (5R,8aR)-8-hydroxy-5-methyl-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one is C[C@@H]1CCC(O)[C@H]2COC(=O)N12.
What is the InChIKey of (5R,8aR)-8-hydroxy-5-methyl-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one?
The InChIKey is ZIYZOGYFSYPJGL-CQMSUOBXSA-N. The full InChI is InChI=1S/C8H13NO3/c1-5-2-3-7(10)6-4-12-8(11)9(5)6/h5-7,10H,2-4H2,1H3/t5-,6-,7?/m1/s1.
What are the key properties of (5R,8aR)-8-hydroxy-5-methyl-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one?
(5R,8aR)-8-hydroxy-5-methyl-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one has a molecular weight of 171.20 g/mol, XLogP of 0.35, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,8aR)-8-hydroxy-5-methyl-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one is sourced from PubChem (CID 130978090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).