1-[(3S,8aR)-5,8a-dimethyl-3-phenyl-2,3,7,8-tetrahydro-[1,3]oxazolo[3,2-a]pyridin-6-yl]ethanone

C17H21NO2 — CID 11594232

IUPAC1-[(3S,8aR)-5,8a-dimethyl-3-phenyl-2,3,7,8-tetrahydro-[1,3]oxazolo[3,2-a]pyridin-6-yl]ethanone
SMILESCC(=O)C1=C(C)N2[C@@H](c3ccccc3)CO[C@]2(C)CC1
InChIInChI=1S/C17H21NO2/c1-12-15(13(2)19)9-10-17(3)18(12)16(11-20-17)14-7-5-4-6-8-14/h4-8,16H,9-11H2,1-3H3/t16-,17-/m1/s1
InChIKeyYNNCDTXSDZBTPH-IAGOWNOFSA-N
MW271.36 g/mol
LogP3.43
Rot. Bonds2

About 1-[(3S,8aR)-5,8a-dimethyl-3-phenyl-2,3,7,8-tetrahydro-[1,3]oxazolo[3,2-a]pyridin-6-yl]ethanone

1-[(3S,8aR)-5,8a-dimethyl-3-phenyl-2,3,7,8-tetrahydro-[1,3]oxazolo[3,2-a]pyridin-6-yl]ethanone (PubChem CID 11594232) has the molecular formula C17H21NO2 and a molecular weight of 271.36 g/mol. Its IUPAC name is 1-[(3S,8aR)-5,8a-dimethyl-3-phenyl-2,3,7,8-tetrahydro-[1,3]oxazolo[3,2-a]pyridin-6-yl]ethanone.

Molecular Properties

Compound Name1-[(3S,8aR)-5,8a-dimethyl-3-phenyl-2,3,7,8-tetrahydro-[1,3]oxazolo[3,2-a]pyridin-6-yl]ethanone
PubChem CID11594232
Molecular FormulaC17H21NO2
Molecular Weight271.36 g/mol
Exact Mass271.16
IUPAC Name1-[(3S,8aR)-5,8a-dimethyl-3-phenyl-2,3,7,8-tetrahydro-[1,3]oxazolo[3,2-a]pyridin-6-yl]ethanone
SMILESCC(=O)C1=C(C)N2[C@@H](c3ccccc3)CO[C@]2(C)CC1
InChIInChI=1S/C17H21NO2/c1-12-15(13(2)19)9-10-17(3)18(12)16(11-20-17)14-7-5-4-6-8-14/h4-8,16H,9-11H2,1-3H3/t16-,17-/m1/s1
InChIKeyYNNCDTXSDZBTPH-IAGOWNOFSA-N
XLogP3.43
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S,8aR)-5,8a-dimethyl-3-phenyl-2,3,7,8-tetrahydro-[1,3]oxazolo[3,2-a]pyridin-6-yl]ethanone?
The IUPAC name of 1-[(3S,8aR)-5,8a-dimethyl-3-phenyl-2,3,7,8-tetrahydro-[1,3]oxazolo[3,2-a]pyridin-6-yl]ethanone (CID 11594232) is 1-[(3S,8aR)-5,8a-dimethyl-3-phenyl-2,3,7,8-tetrahydro-[1,3]oxazolo[3,2-a]pyridin-6-yl]ethanone.
What is the SMILES notation for 1-[(3S,8aR)-5,8a-dimethyl-3-phenyl-2,3,7,8-tetrahydro-[1,3]oxazolo[3,2-a]pyridin-6-yl]ethanone?
The canonical SMILES for 1-[(3S,8aR)-5,8a-dimethyl-3-phenyl-2,3,7,8-tetrahydro-[1,3]oxazolo[3,2-a]pyridin-6-yl]ethanone is CC(=O)C1=C(C)N2[C@@H](c3ccccc3)CO[C@]2(C)CC1.
What is the InChIKey of 1-[(3S,8aR)-5,8a-dimethyl-3-phenyl-2,3,7,8-tetrahydro-[1,3]oxazolo[3,2-a]pyridin-6-yl]ethanone?
The InChIKey is YNNCDTXSDZBTPH-IAGOWNOFSA-N. The full InChI is InChI=1S/C17H21NO2/c1-12-15(13(2)19)9-10-17(3)18(12)16(11-20-17)14-7-5-4-6-8-14/h4-8,16H,9-11H2,1-3H3/t16-,17-/m1/s1.
What are the key properties of 1-[(3S,8aR)-5,8a-dimethyl-3-phenyl-2,3,7,8-tetrahydro-[1,3]oxazolo[3,2-a]pyridin-6-yl]ethanone?
1-[(3S,8aR)-5,8a-dimethyl-3-phenyl-2,3,7,8-tetrahydro-[1,3]oxazolo[3,2-a]pyridin-6-yl]ethanone has a molecular weight of 271.36 g/mol, XLogP of 3.43, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,8aR)-5,8a-dimethyl-3-phenyl-2,3,7,8-tetrahydro-[1,3]oxazolo[3,2-a]pyridin-6-yl]ethanone is sourced from PubChem (CID 11594232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).