(3S,5S,8aS)-3-phenyl-5-prop-2-enyl-8a-(trifluoromethyl)-2,3,5,6,7,8-hexahydro-[1,3]oxazolo[3,2-a]pyridine

C17H20F3NO — CID 15350966

IUPAC(3S,5S,8aS)-3-phenyl-5-prop-2-enyl-8a-(trifluoromethyl)-2,3,5,6,7,8-hexahydro-[1,3]oxazolo[3,2-a]pyridine
SMILESC=CC[C@@H]1CCC[C@@]2(C(F)(F)F)OC[C@H](c3ccccc3)N12
InChIInChI=1S/C17H20F3NO/c1-2-7-14-10-6-11-16(17(18,19)20)21(14)15(12-22-16)13-8-4-3-5-9-13/h2-5,8-9,14-15H,1,6-7,10-12H2/t14-,15-,16+/m1/s1
InChIKeyURWTZFWIRUTGAD-OAGGEKHMSA-N
MW311.35 g/mol
LogP4.45
Rot. Bonds3

About (3S,5S,8aS)-3-phenyl-5-prop-2-enyl-8a-(trifluoromethyl)-2,3,5,6,7,8-hexahydro-[1,3]oxazolo[3,2-a]pyridine

(3S,5S,8aS)-3-phenyl-5-prop-2-enyl-8a-(trifluoromethyl)-2,3,5,6,7,8-hexahydro-[1,3]oxazolo[3,2-a]pyridine (PubChem CID 15350966) has the molecular formula C17H20F3NO and a molecular weight of 311.35 g/mol. Its IUPAC name is (3S,5S,8aS)-3-phenyl-5-prop-2-enyl-8a-(trifluoromethyl)-2,3,5,6,7,8-hexahydro-[1,3]oxazolo[3,2-a]pyridine.

Molecular Properties

Compound Name(3S,5S,8aS)-3-phenyl-5-prop-2-enyl-8a-(trifluoromethyl)-2,3,5,6,7,8-hexahydro-[1,3]oxazolo[3,2-a]pyridine
PubChem CID15350966
Molecular FormulaC17H20F3NO
Molecular Weight311.35 g/mol
Exact Mass311.15
IUPAC Name(3S,5S,8aS)-3-phenyl-5-prop-2-enyl-8a-(trifluoromethyl)-2,3,5,6,7,8-hexahydro-[1,3]oxazolo[3,2-a]pyridine
SMILESC=CC[C@@H]1CCC[C@@]2(C(F)(F)F)OC[C@H](c3ccccc3)N12
InChIInChI=1S/C17H20F3NO/c1-2-7-14-10-6-11-16(17(18,19)20)21(14)15(12-22-16)13-8-4-3-5-9-13/h2-5,8-9,14-15H,1,6-7,10-12H2/t14-,15-,16+/m1/s1
InChIKeyURWTZFWIRUTGAD-OAGGEKHMSA-N
XLogP4.45
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.35
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (3S,5S,8aS)-3-phenyl-5-prop-2-enyl-8a-(trifluoromethyl)-2,3,5,6,7,8-hexahydro-[1,3]oxazolo[3,2-a]pyridine with MolForge

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Related Compounds

(-)-2-Cyano-6-phenyloxazolopiperidine
CID 2724819
(3S,5R,8aS)-3-phenyl-3,5,6,7,8,8a-hexahydro-2H-oxazolo(3,2-a)pyridine-5-carbonitrile
CID 13819722
(3aR,5R,7aR)-1-[(4-fluorophenyl)methyl]-5-(oxan-4-ylmethoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
CID 97379164
(4R,8aS)-4-Phenyl-8a-(trifluoromethyl)hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-1-one
CID 15953691
(4R,8aR)-4-phenyl-8a-(trifluoromethyl)-4,6,7,8-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazin-1-one
CID 15953692
Hexahydro-3-phenyl-5H-oxazolo(3,2-a)pyridine-5-carbonitrile
CID 435740
(2S,3S)-3-(4-fluorophenyl)-2,4-dimethylmorpholine
CID 132530885
(2R)-3-benzyl-5-[(2-methylphenyl)methyl]-2-(trifluoromethyl)-1,3-oxazolidine
CID 162412732
(3R,5R)-5-methyl-3-phenyl-3,5,6,7,8,8a-hexahydro-2H-[1,3]oxazolo[3,2-a]pyridine
CID 11074832
3-phenyl-3,5,6,7,8,8a-hexahydro-1H-[1,3]oxazolo[3,4-a]pyridine
CID 12104267
3-(2,5-Difluorophenyl)-4-propan-2-ylmorpholine
CID 58334512
3-(3-Fluorophenyl)-4-propan-2-ylmorpholine
CID 58334540

Frequently Asked Questions

What is the IUPAC name of (3S,5S,8aS)-3-phenyl-5-prop-2-enyl-8a-(trifluoromethyl)-2,3,5,6,7,8-hexahydro-[1,3]oxazolo[3,2-a]pyridine?
The IUPAC name of (3S,5S,8aS)-3-phenyl-5-prop-2-enyl-8a-(trifluoromethyl)-2,3,5,6,7,8-hexahydro-[1,3]oxazolo[3,2-a]pyridine (CID 15350966) is (3S,5S,8aS)-3-phenyl-5-prop-2-enyl-8a-(trifluoromethyl)-2,3,5,6,7,8-hexahydro-[1,3]oxazolo[3,2-a]pyridine.
What is the SMILES notation for (3S,5S,8aS)-3-phenyl-5-prop-2-enyl-8a-(trifluoromethyl)-2,3,5,6,7,8-hexahydro-[1,3]oxazolo[3,2-a]pyridine?
The canonical SMILES for (3S,5S,8aS)-3-phenyl-5-prop-2-enyl-8a-(trifluoromethyl)-2,3,5,6,7,8-hexahydro-[1,3]oxazolo[3,2-a]pyridine is C=CC[C@@H]1CCC[C@@]2(C(F)(F)F)OC[C@H](c3ccccc3)N12.
What is the InChIKey of (3S,5S,8aS)-3-phenyl-5-prop-2-enyl-8a-(trifluoromethyl)-2,3,5,6,7,8-hexahydro-[1,3]oxazolo[3,2-a]pyridine?
The InChIKey is URWTZFWIRUTGAD-OAGGEKHMSA-N. The full InChI is InChI=1S/C17H20F3NO/c1-2-7-14-10-6-11-16(17(18,19)20)21(14)15(12-22-16)13-8-4-3-5-9-13/h2-5,8-9,14-15H,1,6-7,10-12H2/t14-,15-,16+/m1/s1.
What are the key properties of (3S,5S,8aS)-3-phenyl-5-prop-2-enyl-8a-(trifluoromethyl)-2,3,5,6,7,8-hexahydro-[1,3]oxazolo[3,2-a]pyridine?
(3S,5S,8aS)-3-phenyl-5-prop-2-enyl-8a-(trifluoromethyl)-2,3,5,6,7,8-hexahydro-[1,3]oxazolo[3,2-a]pyridine has a molecular weight of 311.35 g/mol, XLogP of 4.45, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S,8aS)-3-phenyl-5-prop-2-enyl-8a-(trifluoromethyl)-2,3,5,6,7,8-hexahydro-[1,3]oxazolo[3,2-a]pyridine is sourced from PubChem (CID 15350966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).