(8aR)-5-pent-4-enyl-1,7,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyridin-3-one

C12H17NO2 — CID 101110416

IUPAC(8aR)-5-pent-4-enyl-1,7,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyridin-3-one
SMILESC=CCCCC1=CCC[C@@H]2COC(=O)N12
InChIInChI=1S/C12H17NO2/c1-2-3-4-6-10-7-5-8-11-9-15-12(14)13(10)11/h2,7,11H,1,3-6,8-9H2/t11-/m1/s1
InChIKeySKGMKOAZMMGLFY-LLVKDONJSA-N
MW207.27 g/mol
LogP2.84
Rot. Bonds4

About (8aR)-5-pent-4-enyl-1,7,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyridin-3-one

(8aR)-5-pent-4-enyl-1,7,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyridin-3-one (PubChem CID 101110416) has the molecular formula C12H17NO2 and a molecular weight of 207.27 g/mol. Its IUPAC name is (8aR)-5-pent-4-enyl-1,7,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyridin-3-one.

Molecular Properties

Compound Name(8aR)-5-pent-4-enyl-1,7,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyridin-3-one
PubChem CID101110416
Molecular FormulaC12H17NO2
Molecular Weight207.27 g/mol
Exact Mass207.13
IUPAC Name(8aR)-5-pent-4-enyl-1,7,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyridin-3-one
SMILESC=CCCCC1=CCC[C@@H]2COC(=O)N12
InChIInChI=1S/C12H17NO2/c1-2-3-4-6-10-7-5-8-11-9-15-12(14)13(10)11/h2,7,11H,1,3-6,8-9H2/t11-/m1/s1
InChIKeySKGMKOAZMMGLFY-LLVKDONJSA-N
XLogP2.84
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.27
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (8aR)-5-pent-4-enyl-1,7,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyridin-3-one?
The IUPAC name of (8aR)-5-pent-4-enyl-1,7,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyridin-3-one (CID 101110416) is (8aR)-5-pent-4-enyl-1,7,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyridin-3-one.
What is the SMILES notation for (8aR)-5-pent-4-enyl-1,7,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyridin-3-one?
The canonical SMILES for (8aR)-5-pent-4-enyl-1,7,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyridin-3-one is C=CCCCC1=CCC[C@@H]2COC(=O)N12.
What is the InChIKey of (8aR)-5-pent-4-enyl-1,7,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyridin-3-one?
The InChIKey is SKGMKOAZMMGLFY-LLVKDONJSA-N. The full InChI is InChI=1S/C12H17NO2/c1-2-3-4-6-10-7-5-8-11-9-15-12(14)13(10)11/h2,7,11H,1,3-6,8-9H2/t11-/m1/s1.
What are the key properties of (8aR)-5-pent-4-enyl-1,7,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyridin-3-one?
(8aR)-5-pent-4-enyl-1,7,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyridin-3-one has a molecular weight of 207.27 g/mol, XLogP of 2.84, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (8aR)-5-pent-4-enyl-1,7,8,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyridin-3-one is sourced from PubChem (CID 101110416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).