(3R,5S,8aR)-3-(3,4,5-trifluorophenyl)-3,5,6,7,8,8a-hexahydro-2H-[1,3]oxazolo[3,2-a]pyridine-5-carbonitrile

C14H13F3N2O — CID 69074065

IUPAC(3R,5S,8aR)-3-(3,4,5-trifluorophenyl)-3,5,6,7,8,8a-hexahydro-2H-[1,3]oxazolo[3,2-a]pyridine-5-carbonitrile
SMILESN#C[C@@H]1CCC[C@H]2OC[C@@H](c3cc(F)c(F)c(F)c3)N12
InChIInChI=1S/C14H13F3N2O/c15-10-4-8(5-11(16)14(10)17)12-7-20-13-3-1-2-9(6-18)19(12)13/h4-5,9,12-13H,1-3,7H2/t9-,12-,13+/m0/s1
InChIKeyWFLPRFBXMKNZGT-TVYUQYBPSA-N
MW282.26 g/mol
LogP2.88
Rot. Bonds1

About (3R,5S,8aR)-3-(3,4,5-trifluorophenyl)-3,5,6,7,8,8a-hexahydro-2H-[1,3]oxazolo[3,2-a]pyridine-5-carbonitrile

(3R,5S,8aR)-3-(3,4,5-trifluorophenyl)-3,5,6,7,8,8a-hexahydro-2H-[1,3]oxazolo[3,2-a]pyridine-5-carbonitrile (PubChem CID 69074065) has the molecular formula C14H13F3N2O and a molecular weight of 282.26 g/mol. Its IUPAC name is (3R,5S,8aR)-3-(3,4,5-trifluorophenyl)-3,5,6,7,8,8a-hexahydro-2H-[1,3]oxazolo[3,2-a]pyridine-5-carbonitrile.

Molecular Properties

Compound Name(3R,5S,8aR)-3-(3,4,5-trifluorophenyl)-3,5,6,7,8,8a-hexahydro-2H-[1,3]oxazolo[3,2-a]pyridine-5-carbonitrile
PubChem CID69074065
Molecular FormulaC14H13F3N2O
Molecular Weight282.26 g/mol
Exact Mass282.10
IUPAC Name(3R,5S,8aR)-3-(3,4,5-trifluorophenyl)-3,5,6,7,8,8a-hexahydro-2H-[1,3]oxazolo[3,2-a]pyridine-5-carbonitrile
SMILESN#C[C@@H]1CCC[C@H]2OC[C@@H](c3cc(F)c(F)c(F)c3)N12
InChIInChI=1S/C14H13F3N2O/c15-10-4-8(5-11(16)14(10)17)12-7-20-13-3-1-2-9(6-18)19(12)13/h4-5,9,12-13H,1-3,7H2/t9-,12-,13+/m0/s1
InChIKeyWFLPRFBXMKNZGT-TVYUQYBPSA-N
XLogP2.88
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.26
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze (3R,5S,8aR)-3-(3,4,5-trifluorophenyl)-3,5,6,7,8,8a-hexahydro-2H-[1,3]oxazolo[3,2-a]pyridine-5-carbonitrile 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
Hexahydro-3-phenyl-5H-oxazolo(3,2-a)pyridine-5-carbonitrile
CID 435740
(3R,5R)-5-methyl-3-phenyl-3,5,6,7,8,8a-hexahydro-2H-[1,3]oxazolo[3,2-a]pyridine
CID 11074832
(3R,5S,8aR)-3-(4-fluorophenyl)-3,5,6,7,8,8a-hexahydro-2H-[1,3]oxazolo[3,2-a]pyridine-5-carbonitrile
CID 69072777
2-[3-(2-Fluorophenyl)morpholin-4-yl]acetonitrile
CID 88808305
2-(3,5-Difluorophenyl)-2-morpholin-4-ylacetonitrile
CID 106531824
2-Morpholin-4-yl-2-(2,4,6-trifluorophenyl)acetonitrile
CID 124102556
(8aS)-4-(3,5-difluorophenyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ol
CID 163859480
(3R,8S,8aR)-8-methyl-3-phenyl-3,5,6,7,8,8a-hexahydro-2H-[1,3]oxazolo[3,2-a]pyridine
CID 10727508
(3R,8aR)-3-phenyl-2,3,6,7,8,8a-hexahydro-[1,3]oxazolo[3,2-a]pyridine-5,5-dicarbonitrile
CID 10800865
(3R,5S)-3,5-diphenyl-3,5,6,7,8,8a-hexahydro-2H-[1,3]oxazolo[3,2-a]pyridine
CID 11087150

Frequently Asked Questions

What is the IUPAC name of (3R,5S,8aR)-3-(3,4,5-trifluorophenyl)-3,5,6,7,8,8a-hexahydro-2H-[1,3]oxazolo[3,2-a]pyridine-5-carbonitrile?
The IUPAC name of (3R,5S,8aR)-3-(3,4,5-trifluorophenyl)-3,5,6,7,8,8a-hexahydro-2H-[1,3]oxazolo[3,2-a]pyridine-5-carbonitrile (CID 69074065) is (3R,5S,8aR)-3-(3,4,5-trifluorophenyl)-3,5,6,7,8,8a-hexahydro-2H-[1,3]oxazolo[3,2-a]pyridine-5-carbonitrile.
What is the SMILES notation for (3R,5S,8aR)-3-(3,4,5-trifluorophenyl)-3,5,6,7,8,8a-hexahydro-2H-[1,3]oxazolo[3,2-a]pyridine-5-carbonitrile?
The canonical SMILES for (3R,5S,8aR)-3-(3,4,5-trifluorophenyl)-3,5,6,7,8,8a-hexahydro-2H-[1,3]oxazolo[3,2-a]pyridine-5-carbonitrile is N#C[C@@H]1CCC[C@H]2OC[C@@H](c3cc(F)c(F)c(F)c3)N12.
What is the InChIKey of (3R,5S,8aR)-3-(3,4,5-trifluorophenyl)-3,5,6,7,8,8a-hexahydro-2H-[1,3]oxazolo[3,2-a]pyridine-5-carbonitrile?
The InChIKey is WFLPRFBXMKNZGT-TVYUQYBPSA-N. The full InChI is InChI=1S/C14H13F3N2O/c15-10-4-8(5-11(16)14(10)17)12-7-20-13-3-1-2-9(6-18)19(12)13/h4-5,9,12-13H,1-3,7H2/t9-,12-,13+/m0/s1.
What are the key properties of (3R,5S,8aR)-3-(3,4,5-trifluorophenyl)-3,5,6,7,8,8a-hexahydro-2H-[1,3]oxazolo[3,2-a]pyridine-5-carbonitrile?
(3R,5S,8aR)-3-(3,4,5-trifluorophenyl)-3,5,6,7,8,8a-hexahydro-2H-[1,3]oxazolo[3,2-a]pyridine-5-carbonitrile has a molecular weight of 282.26 g/mol, XLogP of 2.88, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S,8aR)-3-(3,4,5-trifluorophenyl)-3,5,6,7,8,8a-hexahydro-2H-[1,3]oxazolo[3,2-a]pyridine-5-carbonitrile is sourced from PubChem (CID 69074065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).