(8aR)-6,7,8,8a-tetrahydro-5H-[1,3]oxazolo[3,4-a]pyridine-1,3-dione

C7H9NO3 — CID 98072637

IUPAC(8aR)-6,7,8,8a-tetrahydro-5H-[1,3]oxazolo[3,4-a]pyridine-1,3-dione
SMILESO=C1OC(=O)N2CCCC[C@H]12
InChIInChI=1S/C7H9NO3/c9-6-5-3-1-2-4-8(5)7(10)11-6/h5H,1-4H2/t5-/m1/s1
InChIKeyMXIINPHMHODPGN-RXMQYKEDSA-N
MW155.15 g/mol
LogP0.52
Rot. Bonds

About (8aR)-6,7,8,8a-tetrahydro-5H-[1,3]oxazolo[3,4-a]pyridine-1,3-dione

(8aR)-6,7,8,8a-tetrahydro-5H-[1,3]oxazolo[3,4-a]pyridine-1,3-dione (PubChem CID 98072637) has the molecular formula C7H9NO3 and a molecular weight of 155.15 g/mol. Its IUPAC name is (8aR)-6,7,8,8a-tetrahydro-5H-[1,3]oxazolo[3,4-a]pyridine-1,3-dione.

Molecular Properties

Compound Name(8aR)-6,7,8,8a-tetrahydro-5H-[1,3]oxazolo[3,4-a]pyridine-1,3-dione
PubChem CID98072637
Molecular FormulaC7H9NO3
Molecular Weight155.15 g/mol
Exact Mass155.06
IUPAC Name(8aR)-6,7,8,8a-tetrahydro-5H-[1,3]oxazolo[3,4-a]pyridine-1,3-dione
SMILESO=C1OC(=O)N2CCCC[C@H]12
InChIInChI=1S/C7H9NO3/c9-6-5-3-1-2-4-8(5)7(10)11-6/h5H,1-4H2/t5-/m1/s1
InChIKeyMXIINPHMHODPGN-RXMQYKEDSA-N
XLogP0.52
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.15
LogP ≤ 50.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

6,7,8,8a-tetrahydro-5H-[1,3]oxazolo[3,4-a]pyridine-1,3-dione
CID 10773203
1-methylidene-5,6,7,8,9,9a-hexahydro-[1,3]oxazolo[3,4-a]azepin-3-one
CID 12003018
(3R,10S)-1,8-diazatricyclo[8.4.0.03,8]tetradecane-2,9-dione
CID 97436024
1,3-dioxo-5,6,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyrazine-7-carboxylic acid
CID 87156166
10,10a-dihydro-5H-[1,3]oxazolo[3,4-b]isoquinoline-1,3-dione
CID 2733656
(8aR)-3,3-dimethyl-6,7,8,8a-tetrahydropyrrolo[2,1-c][1,4]oxazine-1,4-dione
CID 89403221
2-ethyl-6,7,8,8a-tetrahydro-5H-indolizine-1,3-dione
CID 139702649
(1S,8aS)-1-(hydroxymethyl)-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one
CID 10888327
2-cyclopropyl-3-methyl-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazine-1,4-dione
CID 79932884
2-cyclooctyl-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazine-1,4-dione
CID 79929941
(5R)-6-ethylidene-1-azabicyclo[3.2.0]heptan-7-one
CID 67830163
(9aS)-spiro[2,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazine-3,1'-cyclopropane]-1,4-dione
CID 155816681

Frequently Asked Questions

What is the IUPAC name of (8aR)-6,7,8,8a-tetrahydro-5H-[1,3]oxazolo[3,4-a]pyridine-1,3-dione?
The IUPAC name of (8aR)-6,7,8,8a-tetrahydro-5H-[1,3]oxazolo[3,4-a]pyridine-1,3-dione (CID 98072637) is (8aR)-6,7,8,8a-tetrahydro-5H-[1,3]oxazolo[3,4-a]pyridine-1,3-dione.
What is the SMILES notation for (8aR)-6,7,8,8a-tetrahydro-5H-[1,3]oxazolo[3,4-a]pyridine-1,3-dione?
The canonical SMILES for (8aR)-6,7,8,8a-tetrahydro-5H-[1,3]oxazolo[3,4-a]pyridine-1,3-dione is O=C1OC(=O)N2CCCC[C@H]12.
What is the InChIKey of (8aR)-6,7,8,8a-tetrahydro-5H-[1,3]oxazolo[3,4-a]pyridine-1,3-dione?
The InChIKey is MXIINPHMHODPGN-RXMQYKEDSA-N. The full InChI is InChI=1S/C7H9NO3/c9-6-5-3-1-2-4-8(5)7(10)11-6/h5H,1-4H2/t5-/m1/s1.
What are the key properties of (8aR)-6,7,8,8a-tetrahydro-5H-[1,3]oxazolo[3,4-a]pyridine-1,3-dione?
(8aR)-6,7,8,8a-tetrahydro-5H-[1,3]oxazolo[3,4-a]pyridine-1,3-dione has a molecular weight of 155.15 g/mol, XLogP of 0.52, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8aR)-6,7,8,8a-tetrahydro-5H-[1,3]oxazolo[3,4-a]pyridine-1,3-dione is sourced from PubChem (CID 98072637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).