(3S,8aR)-3-phenyl-2,3,6,7,8,8a-hexahydro-[1,3]oxazolo[3,2-a]pyridin-5-one

C13H15NO2 — CID 10632559

IUPAC(3S,8aR)-3-phenyl-2,3,6,7,8,8a-hexahydro-[1,3]oxazolo[3,2-a]pyridin-5-one
SMILESO=C1CCC[C@H]2OC[C@H](c3ccccc3)N12
InChIInChI=1S/C13H15NO2/c15-12-7-4-8-13-14(12)11(9-16-13)10-5-2-1-3-6-10/h1-3,5-6,11,13H,4,7-9H2/t11-,13-/m1/s1
InChIKeyQOERGTUYRSMLQN-DGCLKSJQSA-N
MW217.27 g/mol
LogP2.10
Rot. Bonds1

About (3S,8aR)-3-phenyl-2,3,6,7,8,8a-hexahydro-[1,3]oxazolo[3,2-a]pyridin-5-one

(3S,8aR)-3-phenyl-2,3,6,7,8,8a-hexahydro-[1,3]oxazolo[3,2-a]pyridin-5-one (PubChem CID 10632559) has the molecular formula C13H15NO2 and a molecular weight of 217.27 g/mol. Its IUPAC name is (3S,8aR)-3-phenyl-2,3,6,7,8,8a-hexahydro-[1,3]oxazolo[3,2-a]pyridin-5-one.

Molecular Properties

Compound Name(3S,8aR)-3-phenyl-2,3,6,7,8,8a-hexahydro-[1,3]oxazolo[3,2-a]pyridin-5-one
PubChem CID10632559
Molecular FormulaC13H15NO2
Molecular Weight217.27 g/mol
Exact Mass217.11
IUPAC Name(3S,8aR)-3-phenyl-2,3,6,7,8,8a-hexahydro-[1,3]oxazolo[3,2-a]pyridin-5-one
SMILESO=C1CCC[C@H]2OC[C@H](c3ccccc3)N12
InChIInChI=1S/C13H15NO2/c15-12-7-4-8-13-14(12)11(9-16-13)10-5-2-1-3-6-10/h1-3,5-6,11,13H,4,7-9H2/t11-,13-/m1/s1
InChIKeyQOERGTUYRSMLQN-DGCLKSJQSA-N
XLogP2.10
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.27
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (3S,8aR)-3-phenyl-2,3,6,7,8,8a-hexahydro-[1,3]oxazolo[3,2-a]pyridin-5-one with MolForge

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Related Compounds

2,2-Dimethyl-1-(3-phenylmorpholin-4-yl)propan-1-one
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CID 3064263
8a-phenyl-3,6,7,8-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-5-one
CID 12278702
(4R,8aS)-4-Phenyl-8a-(trifluoromethyl)hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-1-one
CID 15953691
(4R,8aR)-4-phenyl-8a-(trifluoromethyl)-4,6,7,8-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazin-1-one
CID 15953692
(3R,8aS)-3-phenyl-2,3,6,7,8,8a-hexahydro-[1,3]oxazolo[3,2-a]pyridin-5-one
CID 10856922
(3R,5R)-5-methyl-3-phenyl-3,5,6,7,8,8a-hexahydro-2H-[1,3]oxazolo[3,2-a]pyridine
CID 11074832
(S)-4-Phenyl-3-propionyloxazolidin-2-one
CID 2755242
(R)-4-Phenyl-3-propionyloxazolidin-2-one
CID 11287438
(r)-3-(Pent-4-enoyl)-4-phenyl-1,3-oxazolidin-2-one
CID 11470609
(S)-Methyl 5-oxo-5-(2-oxo-4-phenyloxazolidin-3-yl)pentanoate
CID 42604893
1,5,6,10b-Tetrahydrooxazolo[4,3-a]isoquinolin-3-one
CID 129870050

Frequently Asked Questions

What is the IUPAC name of (3S,8aR)-3-phenyl-2,3,6,7,8,8a-hexahydro-[1,3]oxazolo[3,2-a]pyridin-5-one?
The IUPAC name of (3S,8aR)-3-phenyl-2,3,6,7,8,8a-hexahydro-[1,3]oxazolo[3,2-a]pyridin-5-one (CID 10632559) is (3S,8aR)-3-phenyl-2,3,6,7,8,8a-hexahydro-[1,3]oxazolo[3,2-a]pyridin-5-one.
What is the SMILES notation for (3S,8aR)-3-phenyl-2,3,6,7,8,8a-hexahydro-[1,3]oxazolo[3,2-a]pyridin-5-one?
The canonical SMILES for (3S,8aR)-3-phenyl-2,3,6,7,8,8a-hexahydro-[1,3]oxazolo[3,2-a]pyridin-5-one is O=C1CCC[C@H]2OC[C@H](c3ccccc3)N12.
What is the InChIKey of (3S,8aR)-3-phenyl-2,3,6,7,8,8a-hexahydro-[1,3]oxazolo[3,2-a]pyridin-5-one?
The InChIKey is QOERGTUYRSMLQN-DGCLKSJQSA-N. The full InChI is InChI=1S/C13H15NO2/c15-12-7-4-8-13-14(12)11(9-16-13)10-5-2-1-3-6-10/h1-3,5-6,11,13H,4,7-9H2/t11-,13-/m1/s1.
What are the key properties of (3S,8aR)-3-phenyl-2,3,6,7,8,8a-hexahydro-[1,3]oxazolo[3,2-a]pyridin-5-one?
(3S,8aR)-3-phenyl-2,3,6,7,8,8a-hexahydro-[1,3]oxazolo[3,2-a]pyridin-5-one has a molecular weight of 217.27 g/mol, XLogP of 2.10, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,8aR)-3-phenyl-2,3,6,7,8,8a-hexahydro-[1,3]oxazolo[3,2-a]pyridin-5-one is sourced from PubChem (CID 10632559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).