(5S,8aS)-5-prop-2-enyl-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one

C10H15NO2 — CID 11008552

IUPAC(5S,8aS)-5-prop-2-enyl-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one
SMILESC=CC[C@@H]1CCC[C@H]2COC(=O)N12
InChIInChI=1S/C10H15NO2/c1-2-4-8-5-3-6-9-7-13-10(12)11(8)9/h2,8-9H,1,3-7H2/t8-,9+/m1/s1
InChIKeyVMZXYVBSNUEPKY-BDAKNGLRSA-N
MW181.23 g/mol
LogP1.94
Rot. Bonds2

About (5S,8aS)-5-prop-2-enyl-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one

(5S,8aS)-5-prop-2-enyl-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one (PubChem CID 11008552) has the molecular formula C10H15NO2 and a molecular weight of 181.23 g/mol. Its IUPAC name is (5S,8aS)-5-prop-2-enyl-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one.

Molecular Properties

Compound Name(5S,8aS)-5-prop-2-enyl-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one
PubChem CID11008552
Molecular FormulaC10H15NO2
Molecular Weight181.23 g/mol
Exact Mass181.11
IUPAC Name(5S,8aS)-5-prop-2-enyl-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one
SMILESC=CC[C@@H]1CCC[C@H]2COC(=O)N12
InChIInChI=1S/C10H15NO2/c1-2-4-8-5-3-6-9-7-13-10(12)11(8)9/h2,8-9H,1,3-7H2/t8-,9+/m1/s1
InChIKeyVMZXYVBSNUEPKY-BDAKNGLRSA-N
XLogP1.94
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.23
LogP ≤ 51.94
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 (5S,8aS)-5-prop-2-enyl-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one?
The IUPAC name of (5S,8aS)-5-prop-2-enyl-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one (CID 11008552) is (5S,8aS)-5-prop-2-enyl-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one.
What is the SMILES notation for (5S,8aS)-5-prop-2-enyl-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one?
The canonical SMILES for (5S,8aS)-5-prop-2-enyl-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one is C=CC[C@@H]1CCC[C@H]2COC(=O)N12.
What is the InChIKey of (5S,8aS)-5-prop-2-enyl-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one?
The InChIKey is VMZXYVBSNUEPKY-BDAKNGLRSA-N. The full InChI is InChI=1S/C10H15NO2/c1-2-4-8-5-3-6-9-7-13-10(12)11(8)9/h2,8-9H,1,3-7H2/t8-,9+/m1/s1.
What are the key properties of (5S,8aS)-5-prop-2-enyl-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one?
(5S,8aS)-5-prop-2-enyl-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one has a molecular weight of 181.23 g/mol, XLogP of 1.94, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,8aS)-5-prop-2-enyl-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one is sourced from PubChem (CID 11008552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).