(3S,8aS)-3-methyl-3-phenyl-6,7,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyridin-5-one

C14H17NO2 — CID 10977312

IUPAC(3S,8aS)-3-methyl-3-phenyl-6,7,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyridin-5-one
SMILESC[C@@]1(c2ccccc2)OC[C@@H]2CCCC(=O)N21
InChIInChI=1S/C14H17NO2/c1-14(11-6-3-2-4-7-11)15-12(10-17-14)8-5-9-13(15)16/h2-4,6-7,12H,5,8-10H2,1H3/t12-,14-/m0/s1
InChIKeyXYPUUDIGKLFYKG-JSGCOSHPSA-N
MW231.30 g/mol
LogP2.27
Rot. Bonds1

About (3S,8aS)-3-methyl-3-phenyl-6,7,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyridin-5-one

(3S,8aS)-3-methyl-3-phenyl-6,7,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyridin-5-one (PubChem CID 10977312) has the molecular formula C14H17NO2 and a molecular weight of 231.30 g/mol. Its IUPAC name is (3S,8aS)-3-methyl-3-phenyl-6,7,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyridin-5-one.

Molecular Properties

Compound Name(3S,8aS)-3-methyl-3-phenyl-6,7,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyridin-5-one
PubChem CID10977312
Molecular FormulaC14H17NO2
Molecular Weight231.30 g/mol
Exact Mass231.13
IUPAC Name(3S,8aS)-3-methyl-3-phenyl-6,7,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyridin-5-one
SMILESC[C@@]1(c2ccccc2)OC[C@@H]2CCCC(=O)N21
InChIInChI=1S/C14H17NO2/c1-14(11-6-3-2-4-7-11)15-12(10-17-14)8-5-9-13(15)16/h2-4,6-7,12H,5,8-10H2,1H3/t12-,14-/m0/s1
InChIKeyXYPUUDIGKLFYKG-JSGCOSHPSA-N
XLogP2.27
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.30
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (3S,8aS)-3-methyl-3-phenyl-6,7,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyridin-5-one with MolForge

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Related Compounds

2H-Pyrrolo(2,1-b)(1,3)oxazin-6-one, 3,4,6,7,8,8a-hexahydro-8a-phenyl-
CID 201903
2H-Pyrrolo(2,1-b)(1,3)oxazin-6-one, 3,4,6,7,8,8a-hexahydro-8a-(p-tolyl)-
CID 201905
2H-Pyrrolo(2,1-b)(1,3)oxazin-6-one, 3,4,6,7,8,8a-hexahydro-8a-(p-fluorophenyl)-
CID 201907
2H-Pyrrolo(2,1-b)(1,3)oxazin-6-one, 3,4,6,7,8,8a-hexahydro-8a-(2,4-xylyl)-
CID 209786
3-Morpholinone, 4-isopropyl-2-phenyl-
CID 3056628
(3S,8aR)-3-hydroxy-8a-phenyl-3,4,7,8-tetrahydro-2H-pyrrolo[2,1-b][1,3]oxazin-6-one
CID 10585712
(3R,8aR)-3-hydroxy-8a-phenyl-3,4,7,8-tetrahydro-2H-pyrrolo[2,1-b][1,3]oxazin-6-one
CID 10657277
8a-phenyl-3,6,7,8-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-5-one
CID 12278702
(2R,3R,8aS)-3-(hydroxymethyl)-8a-methyl-2-phenyl-3,6,7,8-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-5-one
CID 736006
(2S-(2alpha,3beta,8abeta))-(+)-Hexahydro-3-(hydroxymethyl)-8a-methyl-2-phenyl-5H-oxazolo(3,2-a)pyridin-5-one
CID 3687915
(3R,8aS)-3-phenyl-2,3,6,7,8,8a-hexahydro-[1,3]oxazolo[3,2-a]pyridin-5-one
CID 10856922
3-phenyl-3,5,6,7,8,8a-hexahydro-1H-[1,3]oxazolo[3,4-a]pyridine
CID 12104267

Frequently Asked Questions

What is the IUPAC name of (3S,8aS)-3-methyl-3-phenyl-6,7,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyridin-5-one?
The IUPAC name of (3S,8aS)-3-methyl-3-phenyl-6,7,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyridin-5-one (CID 10977312) is (3S,8aS)-3-methyl-3-phenyl-6,7,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyridin-5-one.
What is the SMILES notation for (3S,8aS)-3-methyl-3-phenyl-6,7,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyridin-5-one?
The canonical SMILES for (3S,8aS)-3-methyl-3-phenyl-6,7,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyridin-5-one is C[C@@]1(c2ccccc2)OC[C@@H]2CCCC(=O)N21.
What is the InChIKey of (3S,8aS)-3-methyl-3-phenyl-6,7,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyridin-5-one?
The InChIKey is XYPUUDIGKLFYKG-JSGCOSHPSA-N. The full InChI is InChI=1S/C14H17NO2/c1-14(11-6-3-2-4-7-11)15-12(10-17-14)8-5-9-13(15)16/h2-4,6-7,12H,5,8-10H2,1H3/t12-,14-/m0/s1.
What are the key properties of (3S,8aS)-3-methyl-3-phenyl-6,7,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyridin-5-one?
(3S,8aS)-3-methyl-3-phenyl-6,7,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyridin-5-one has a molecular weight of 231.30 g/mol, XLogP of 2.27, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,8aS)-3-methyl-3-phenyl-6,7,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyridin-5-one is sourced from PubChem (CID 10977312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).