(2R,3S,8aR)-8a-ethyl-3-methyl-2-phenyl-3,6,7,8-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-5-one

C16H21NO2 — CID 10706423

IUPAC(2R,3S,8aR)-8a-ethyl-3-methyl-2-phenyl-3,6,7,8-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-5-one
SMILESCC[C@@]12CCCC(=O)N1[C@@H](C)[C@@H](c1ccccc1)O2
InChIInChI=1S/C16H21NO2/c1-3-16-11-7-10-14(18)17(16)12(2)15(19-16)13-8-5-4-6-9-13/h4-6,8-9,12,15H,3,7,10-11H2,1-2H3/t12-,15-,16+/m0/s1
InChIKeyUAXJXOKUEUHDAZ-VBNZEHGJSA-N
MW259.35 g/mol
LogP3.27
Rot. Bonds2

About (2R,3S,8aR)-8a-ethyl-3-methyl-2-phenyl-3,6,7,8-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-5-one

(2R,3S,8aR)-8a-ethyl-3-methyl-2-phenyl-3,6,7,8-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-5-one (PubChem CID 10706423) has the molecular formula C16H21NO2 and a molecular weight of 259.35 g/mol. Its IUPAC name is (2R,3S,8aR)-8a-ethyl-3-methyl-2-phenyl-3,6,7,8-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-5-one.

Molecular Properties

Compound Name(2R,3S,8aR)-8a-ethyl-3-methyl-2-phenyl-3,6,7,8-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-5-one
PubChem CID10706423
Molecular FormulaC16H21NO2
Molecular Weight259.35 g/mol
Exact Mass259.16
IUPAC Name(2R,3S,8aR)-8a-ethyl-3-methyl-2-phenyl-3,6,7,8-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-5-one
SMILESCC[C@@]12CCCC(=O)N1[C@@H](C)[C@@H](c1ccccc1)O2
InChIInChI=1S/C16H21NO2/c1-3-16-11-7-10-14(18)17(16)12(2)15(19-16)13-8-5-4-6-9-13/h4-6,8-9,12,15H,3,7,10-11H2,1-2H3/t12-,15-,16+/m0/s1
InChIKeyUAXJXOKUEUHDAZ-VBNZEHGJSA-N
XLogP3.27
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (2R,3S,8aR)-8a-ethyl-3-methyl-2-phenyl-3,6,7,8-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-5-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2R,3S,8aR)-8a-ethyl-3-methyl-2-phenyl-3,6,7,8-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-5-one?
The IUPAC name of (2R,3S,8aR)-8a-ethyl-3-methyl-2-phenyl-3,6,7,8-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-5-one (CID 10706423) is (2R,3S,8aR)-8a-ethyl-3-methyl-2-phenyl-3,6,7,8-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-5-one.
What is the SMILES notation for (2R,3S,8aR)-8a-ethyl-3-methyl-2-phenyl-3,6,7,8-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-5-one?
The canonical SMILES for (2R,3S,8aR)-8a-ethyl-3-methyl-2-phenyl-3,6,7,8-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-5-one is CC[C@@]12CCCC(=O)N1[C@@H](C)[C@@H](c1ccccc1)O2.
What is the InChIKey of (2R,3S,8aR)-8a-ethyl-3-methyl-2-phenyl-3,6,7,8-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-5-one?
The InChIKey is UAXJXOKUEUHDAZ-VBNZEHGJSA-N. The full InChI is InChI=1S/C16H21NO2/c1-3-16-11-7-10-14(18)17(16)12(2)15(19-16)13-8-5-4-6-9-13/h4-6,8-9,12,15H,3,7,10-11H2,1-2H3/t12-,15-,16+/m0/s1.
What are the key properties of (2R,3S,8aR)-8a-ethyl-3-methyl-2-phenyl-3,6,7,8-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-5-one?
(2R,3S,8aR)-8a-ethyl-3-methyl-2-phenyl-3,6,7,8-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-5-one has a molecular weight of 259.35 g/mol, XLogP of 3.27, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,8aR)-8a-ethyl-3-methyl-2-phenyl-3,6,7,8-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-5-one is sourced from PubChem (CID 10706423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).