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

C16H19NO2 — CID 101375980

IUPAC1-[(3S,8aR)-5-methyl-3-phenyl-3,7,8,8a-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-6-yl]ethanone
SMILESCC(=O)C1=C(C)N2[C@@H](c3ccccc3)CO[C@@H]2CC1
InChIInChI=1S/C16H19NO2/c1-11-14(12(2)18)8-9-16-17(11)15(10-19-16)13-6-4-3-5-7-13/h3-7,15-16H,8-10H2,1-2H3/t15-,16-/m1/s1
InChIKeyYDJJGKUFHRLTDI-HZPDHXFCSA-N
MW257.33 g/mol
LogP3.04
Rot. Bonds2

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

1-[(3S,8aR)-5-methyl-3-phenyl-3,7,8,8a-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-6-yl]ethanone (PubChem CID 101375980) has the molecular formula C16H19NO2 and a molecular weight of 257.33 g/mol. Its IUPAC name is 1-[(3S,8aR)-5-methyl-3-phenyl-3,7,8,8a-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-6-yl]ethanone.

Molecular Properties

Compound Name1-[(3S,8aR)-5-methyl-3-phenyl-3,7,8,8a-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-6-yl]ethanone
PubChem CID101375980
Molecular FormulaC16H19NO2
Molecular Weight257.33 g/mol
Exact Mass257.14
IUPAC Name1-[(3S,8aR)-5-methyl-3-phenyl-3,7,8,8a-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-6-yl]ethanone
SMILESCC(=O)C1=C(C)N2[C@@H](c3ccccc3)CO[C@@H]2CC1
InChIInChI=1S/C16H19NO2/c1-11-14(12(2)18)8-9-16-17(11)15(10-19-16)13-6-4-3-5-7-13/h3-7,15-16H,8-10H2,1-2H3/t15-,16-/m1/s1
InChIKeyYDJJGKUFHRLTDI-HZPDHXFCSA-N
XLogP3.04
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 53.04
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-methyl-3-phenyl-3,7,8,8a-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-6-yl]ethanone?
The IUPAC name of 1-[(3S,8aR)-5-methyl-3-phenyl-3,7,8,8a-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-6-yl]ethanone (CID 101375980) is 1-[(3S,8aR)-5-methyl-3-phenyl-3,7,8,8a-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-6-yl]ethanone.
What is the SMILES notation for 1-[(3S,8aR)-5-methyl-3-phenyl-3,7,8,8a-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-6-yl]ethanone?
The canonical SMILES for 1-[(3S,8aR)-5-methyl-3-phenyl-3,7,8,8a-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-6-yl]ethanone is CC(=O)C1=C(C)N2[C@@H](c3ccccc3)CO[C@@H]2CC1.
What is the InChIKey of 1-[(3S,8aR)-5-methyl-3-phenyl-3,7,8,8a-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-6-yl]ethanone?
The InChIKey is YDJJGKUFHRLTDI-HZPDHXFCSA-N. The full InChI is InChI=1S/C16H19NO2/c1-11-14(12(2)18)8-9-16-17(11)15(10-19-16)13-6-4-3-5-7-13/h3-7,15-16H,8-10H2,1-2H3/t15-,16-/m1/s1.
What are the key properties of 1-[(3S,8aR)-5-methyl-3-phenyl-3,7,8,8a-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-6-yl]ethanone?
1-[(3S,8aR)-5-methyl-3-phenyl-3,7,8,8a-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-6-yl]ethanone has a molecular weight of 257.33 g/mol, XLogP of 3.04, 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-methyl-3-phenyl-3,7,8,8a-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-6-yl]ethanone is sourced from PubChem (CID 101375980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).