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

C15H17NO4 — CID 101425411

IUPAC[(3R,8S,8aR)-5-oxo-3-phenyl-2,3,6,7,8,8a-hexahydro-[1,3]oxazolo[3,2-a]pyridin-8-yl] acetate
SMILESCC(=O)O[C@H]1CCC(=O)N2[C@@H]1OC[C@H]2c1ccccc1
InChIInChI=1S/C15H17NO4/c1-10(17)20-13-7-8-14(18)16-12(9-19-15(13)16)11-5-3-2-4-6-11/h2-6,12-13,15H,7-9H2,1H3/t12-,13-,15+/m0/s1
InChIKeyXRFANNKRBJFIAB-KCQAQPDRSA-N
MW275.30 g/mol
LogP1.64
Rot. Bonds2

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

[(3R,8S,8aR)-5-oxo-3-phenyl-2,3,6,7,8,8a-hexahydro-[1,3]oxazolo[3,2-a]pyridin-8-yl] acetate (PubChem CID 101425411) has the molecular formula C15H17NO4 and a molecular weight of 275.30 g/mol. Its IUPAC name is [(3R,8S,8aR)-5-oxo-3-phenyl-2,3,6,7,8,8a-hexahydro-[1,3]oxazolo[3,2-a]pyridin-8-yl] acetate.

Molecular Properties

Compound Name[(3R,8S,8aR)-5-oxo-3-phenyl-2,3,6,7,8,8a-hexahydro-[1,3]oxazolo[3,2-a]pyridin-8-yl] acetate
PubChem CID101425411
Molecular FormulaC15H17NO4
Molecular Weight275.30 g/mol
Exact Mass275.12
IUPAC Name[(3R,8S,8aR)-5-oxo-3-phenyl-2,3,6,7,8,8a-hexahydro-[1,3]oxazolo[3,2-a]pyridin-8-yl] acetate
SMILESCC(=O)O[C@H]1CCC(=O)N2[C@@H]1OC[C@H]2c1ccccc1
InChIInChI=1S/C15H17NO4/c1-10(17)20-13-7-8-14(18)16-12(9-19-15(13)16)11-5-3-2-4-6-11/h2-6,12-13,15H,7-9H2,1H3/t12-,13-,15+/m0/s1
InChIKeyXRFANNKRBJFIAB-KCQAQPDRSA-N
XLogP1.64
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.30
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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Launch Full Analysis

Related Compounds

methyl (3S,8S,8aR)-5-oxo-3-phenyl-2,3,6,7,8,8a-hexahydro-[1,3]oxazolo[3,2-a]pyridine-8-carboxylate
CID 101250290
(3R,8R)-3,8-diphenyl-2,3,6,7,8,8a-hexahydro-[1,3]oxazolo[3,2-a]pyridin-5-one
CID 58592944
(3S,7S,7aR)-7-methyl-3-phenyl-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]oxazol-5-one
CID 10443341
methyl (4R,9aS)-1,6-dioxo-4-phenyl-3,4,7,8,9,9a-hexahydropyrido[2,1-c][1,4]oxazine-9-carboxylate
CID 68650745
methyl (4R)-1,6-dioxo-4-phenyl-3,4,7,8,9,9a-hexahydropyrido[2,1-c][1,4]oxazine-9-carboxylate
CID 68650748
(1-acetyl-2,3,6-triphenylpiperidin-4-yl) acetate
CID 539205
[(1S)-2-phenylcyclohexyl] acetate
CID 130428408
[(3R,5R)-2-methyl-3-phenyl-1,2-oxazolidin-5-yl] acetate
CID 15693091
[(3R,5S)-2-methyl-3-phenyl-1,2-oxazolidin-5-yl] acetate
CID 15693090
[(3R,5R)-5-phenyloxolan-3-yl] acetate
CID 90478074
1-phenyl-1,3,4,4a,5,6-hexahydropyrrolo[1,2-c][1,3]oxazin-7-one
CID 163912584
(3R,7S)-4-methyl-3,7-diphenyl-1,4-oxazepan-5-one
CID 142880307

Frequently Asked Questions

What is the IUPAC name of [(3R,8S,8aR)-5-oxo-3-phenyl-2,3,6,7,8,8a-hexahydro-[1,3]oxazolo[3,2-a]pyridin-8-yl] acetate?
The IUPAC name of [(3R,8S,8aR)-5-oxo-3-phenyl-2,3,6,7,8,8a-hexahydro-[1,3]oxazolo[3,2-a]pyridin-8-yl] acetate (CID 101425411) is [(3R,8S,8aR)-5-oxo-3-phenyl-2,3,6,7,8,8a-hexahydro-[1,3]oxazolo[3,2-a]pyridin-8-yl] acetate.
What is the SMILES notation for [(3R,8S,8aR)-5-oxo-3-phenyl-2,3,6,7,8,8a-hexahydro-[1,3]oxazolo[3,2-a]pyridin-8-yl] acetate?
The canonical SMILES for [(3R,8S,8aR)-5-oxo-3-phenyl-2,3,6,7,8,8a-hexahydro-[1,3]oxazolo[3,2-a]pyridin-8-yl] acetate is CC(=O)O[C@H]1CCC(=O)N2[C@@H]1OC[C@H]2c1ccccc1.
What is the InChIKey of [(3R,8S,8aR)-5-oxo-3-phenyl-2,3,6,7,8,8a-hexahydro-[1,3]oxazolo[3,2-a]pyridin-8-yl] acetate?
The InChIKey is XRFANNKRBJFIAB-KCQAQPDRSA-N. The full InChI is InChI=1S/C15H17NO4/c1-10(17)20-13-7-8-14(18)16-12(9-19-15(13)16)11-5-3-2-4-6-11/h2-6,12-13,15H,7-9H2,1H3/t12-,13-,15+/m0/s1.
What are the key properties of [(3R,8S,8aR)-5-oxo-3-phenyl-2,3,6,7,8,8a-hexahydro-[1,3]oxazolo[3,2-a]pyridin-8-yl] acetate?
[(3R,8S,8aR)-5-oxo-3-phenyl-2,3,6,7,8,8a-hexahydro-[1,3]oxazolo[3,2-a]pyridin-8-yl] acetate has a molecular weight of 275.30 g/mol, XLogP of 1.64, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,8S,8aR)-5-oxo-3-phenyl-2,3,6,7,8,8a-hexahydro-[1,3]oxazolo[3,2-a]pyridin-8-yl] acetate is sourced from PubChem (CID 101425411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).