(1R,8aS)-1-ethenyl-1-ethyl-8a-methyl-5,6,7,8-tetrahydro-[1,3]oxazolo[3,4-a]pyridin-3-one

C12H19NO2 — CID 134905775

IUPAC(1R,8aS)-1-ethenyl-1-ethyl-8a-methyl-5,6,7,8-tetrahydro-[1,3]oxazolo[3,4-a]pyridin-3-one
SMILESC=C[C@@]1(CC)OC(=O)N2CCCC[C@]21C
InChIInChI=1S/C12H19NO2/c1-4-12(5-2)11(3)8-6-7-9-13(11)10(14)15-12/h4H,1,5-9H2,2-3H3/t11-,12-/m0/s1
InChIKeyZLSNRXQFVXUMCO-RYUDHWBXSA-N
MW209.29 g/mol
LogP2.72
Rot. Bonds2

About (1R,8aS)-1-ethenyl-1-ethyl-8a-methyl-5,6,7,8-tetrahydro-[1,3]oxazolo[3,4-a]pyridin-3-one

(1R,8aS)-1-ethenyl-1-ethyl-8a-methyl-5,6,7,8-tetrahydro-[1,3]oxazolo[3,4-a]pyridin-3-one (PubChem CID 134905775) has the molecular formula C12H19NO2 and a molecular weight of 209.29 g/mol. Its IUPAC name is (1R,8aS)-1-ethenyl-1-ethyl-8a-methyl-5,6,7,8-tetrahydro-[1,3]oxazolo[3,4-a]pyridin-3-one.

Molecular Properties

Compound Name(1R,8aS)-1-ethenyl-1-ethyl-8a-methyl-5,6,7,8-tetrahydro-[1,3]oxazolo[3,4-a]pyridin-3-one
PubChem CID134905775
Molecular FormulaC12H19NO2
Molecular Weight209.29 g/mol
Exact Mass209.14
IUPAC Name(1R,8aS)-1-ethenyl-1-ethyl-8a-methyl-5,6,7,8-tetrahydro-[1,3]oxazolo[3,4-a]pyridin-3-one
SMILESC=C[C@@]1(CC)OC(=O)N2CCCC[C@]21C
InChIInChI=1S/C12H19NO2/c1-4-12(5-2)11(3)8-6-7-9-13(11)10(14)15-12/h4H,1,5-9H2,2-3H3/t11-,12-/m0/s1
InChIKeyZLSNRXQFVXUMCO-RYUDHWBXSA-N
XLogP2.72
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.29
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 (1R,8aS)-1-ethenyl-1-ethyl-8a-methyl-5,6,7,8-tetrahydro-[1,3]oxazolo[3,4-a]pyridin-3-one?
The IUPAC name of (1R,8aS)-1-ethenyl-1-ethyl-8a-methyl-5,6,7,8-tetrahydro-[1,3]oxazolo[3,4-a]pyridin-3-one (CID 134905775) is (1R,8aS)-1-ethenyl-1-ethyl-8a-methyl-5,6,7,8-tetrahydro-[1,3]oxazolo[3,4-a]pyridin-3-one.
What is the SMILES notation for (1R,8aS)-1-ethenyl-1-ethyl-8a-methyl-5,6,7,8-tetrahydro-[1,3]oxazolo[3,4-a]pyridin-3-one?
The canonical SMILES for (1R,8aS)-1-ethenyl-1-ethyl-8a-methyl-5,6,7,8-tetrahydro-[1,3]oxazolo[3,4-a]pyridin-3-one is C=C[C@@]1(CC)OC(=O)N2CCCC[C@]21C.
What is the InChIKey of (1R,8aS)-1-ethenyl-1-ethyl-8a-methyl-5,6,7,8-tetrahydro-[1,3]oxazolo[3,4-a]pyridin-3-one?
The InChIKey is ZLSNRXQFVXUMCO-RYUDHWBXSA-N. The full InChI is InChI=1S/C12H19NO2/c1-4-12(5-2)11(3)8-6-7-9-13(11)10(14)15-12/h4H,1,5-9H2,2-3H3/t11-,12-/m0/s1.
What are the key properties of (1R,8aS)-1-ethenyl-1-ethyl-8a-methyl-5,6,7,8-tetrahydro-[1,3]oxazolo[3,4-a]pyridin-3-one?
(1R,8aS)-1-ethenyl-1-ethyl-8a-methyl-5,6,7,8-tetrahydro-[1,3]oxazolo[3,4-a]pyridin-3-one has a molecular weight of 209.29 g/mol, XLogP of 2.72, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,8aS)-1-ethenyl-1-ethyl-8a-methyl-5,6,7,8-tetrahydro-[1,3]oxazolo[3,4-a]pyridin-3-one is sourced from PubChem (CID 134905775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).