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

C22H25NO2 — CID 16723843

IUPAC(3R,6S,8aS)-6-benzyl-6-ethyl-3-phenyl-3,7,8,8a-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-5-one
SMILESCC[C@@]1(Cc2ccccc2)CC[C@@H]2OC[C@@H](c3ccccc3)N2C1=O
InChIInChI=1S/C22H25NO2/c1-2-22(15-17-9-5-3-6-10-17)14-13-20-23(21(22)24)19(16-25-20)18-11-7-4-8-12-18/h3-12,19-20H,2,13-16H2,1H3/t19-,20-,22-/m0/s1
InChIKeyWGYUXVOGAFCQGA-ONTIZHBOSA-N
MW335.45 g/mol
LogP4.35
Rot. Bonds4

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

(3R,6S,8aS)-6-benzyl-6-ethyl-3-phenyl-3,7,8,8a-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-5-one (PubChem CID 16723843) has the molecular formula C22H25NO2 and a molecular weight of 335.45 g/mol. Its IUPAC name is (3R,6S,8aS)-6-benzyl-6-ethyl-3-phenyl-3,7,8,8a-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-5-one.

Molecular Properties

Compound Name(3R,6S,8aS)-6-benzyl-6-ethyl-3-phenyl-3,7,8,8a-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-5-one
PubChem CID16723843
Molecular FormulaC22H25NO2
Molecular Weight335.45 g/mol
Exact Mass335.19
IUPAC Name(3R,6S,8aS)-6-benzyl-6-ethyl-3-phenyl-3,7,8,8a-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-5-one
SMILESCC[C@@]1(Cc2ccccc2)CC[C@@H]2OC[C@@H](c3ccccc3)N2C1=O
InChIInChI=1S/C22H25NO2/c1-2-22(15-17-9-5-3-6-10-17)14-13-20-23(21(22)24)19(16-25-20)18-11-7-4-8-12-18/h3-12,19-20H,2,13-16H2,1H3/t19-,20-,22-/m0/s1
InChIKeyWGYUXVOGAFCQGA-ONTIZHBOSA-N
XLogP4.35
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.45
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

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Related Compounds

(3S,7aR,11aR)-9-benzyl-3-tert-butyl-2,3,6,7,7a,8,10,11-octahydrooxazolo[2,3-j][1,6]naphthyridin-5-one
CID 168277669
8a-phenyl-3,6,7,8-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-5-one
CID 12278702
(4S)-4-phenyl-3-[(3R)-3-phenylbutanoyl]-1,3-oxazolidin-2-one
CID 10267335
(3R,8aS)-3-phenyl-2,3,6,7,8,8a-hexahydro-[1,3]oxazolo[3,2-a]pyridin-5-one
CID 10856922
methyl (3R,5aR,9aS,10aS)-7,8-dimethyl-5-oxo-3-phenyl-3,6,9,9a,10,10a-hexahydro-2H-[1,3]oxazolo[3,2-b]isoquinoline-5a-carboxylate
CID 11210462
methyl (3R,5aS,9aR,10aR)-7,8-dimethyl-5-oxo-3-phenyl-3,6,9,9a,10,10a-hexahydro-2H-[1,3]oxazolo[3,2-b]isoquinoline-5a-carboxylate
CID 101255112
(4S,7R,8R,8aS)-4,7,8-triphenyl-3,4,6,7,8,8a-hexahydropyrrolo[2,1-c][1,4]oxazin-1-one
CID 134865520
(3S,8aS)-8a-(4-fluoro-phenyl)-3-phenyl-hexahydro-oxazolo[3,2-a]pyridin-5-one
CID 58110194
(3S,4aS,7aR)-1-benzyl-4a-(ethoxymethyl)-3-fluoro-3,4,5,6,7,7a-hexahydrocyclopenta[b]pyridin-2-one
CID 176754058
(4R)-4-phenyl-3-(3-phenylpropanoyl)-1,3-oxazolidin-2-one
CID 15714135
3-Phenyl-2,3,6,7,8,8a-hexahydro-[1,3]oxazolo[3,2-a]pyridin-5-one
CID 72960908
(3S,8aR)-3-phenyl-2,3,6,7,8,8a-hexahydro-[1,3]oxazolo[3,2-a]pyridin-5-one
CID 10632559

Frequently Asked Questions

What is the IUPAC name of (3R,6S,8aS)-6-benzyl-6-ethyl-3-phenyl-3,7,8,8a-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-5-one?
The IUPAC name of (3R,6S,8aS)-6-benzyl-6-ethyl-3-phenyl-3,7,8,8a-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-5-one (CID 16723843) is (3R,6S,8aS)-6-benzyl-6-ethyl-3-phenyl-3,7,8,8a-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-5-one.
What is the SMILES notation for (3R,6S,8aS)-6-benzyl-6-ethyl-3-phenyl-3,7,8,8a-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-5-one?
The canonical SMILES for (3R,6S,8aS)-6-benzyl-6-ethyl-3-phenyl-3,7,8,8a-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-5-one is CC[C@@]1(Cc2ccccc2)CC[C@@H]2OC[C@@H](c3ccccc3)N2C1=O.
What is the InChIKey of (3R,6S,8aS)-6-benzyl-6-ethyl-3-phenyl-3,7,8,8a-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-5-one?
The InChIKey is WGYUXVOGAFCQGA-ONTIZHBOSA-N. The full InChI is InChI=1S/C22H25NO2/c1-2-22(15-17-9-5-3-6-10-17)14-13-20-23(21(22)24)19(16-25-20)18-11-7-4-8-12-18/h3-12,19-20H,2,13-16H2,1H3/t19-,20-,22-/m0/s1.
What are the key properties of (3R,6S,8aS)-6-benzyl-6-ethyl-3-phenyl-3,7,8,8a-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-5-one?
(3R,6S,8aS)-6-benzyl-6-ethyl-3-phenyl-3,7,8,8a-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-5-one has a molecular weight of 335.45 g/mol, XLogP of 4.35, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6S,8aS)-6-benzyl-6-ethyl-3-phenyl-3,7,8,8a-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-5-one is sourced from PubChem (CID 16723843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).