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

C17H22N2O2 — CID 134841345

IUPAC(3R,5S,8aR)-5-[(1R)-1-hydroxypropyl]-3-phenyl-2,3,6,7,8,8a-hexahydro-[1,3]oxazolo[3,2-a]pyridine-5-carbonitrile
SMILESCC[C@@H](O)[C@@]1(C#N)CCC[C@H]2OC[C@@H](c3ccccc3)N21
InChIInChI=1S/C17H22N2O2/c1-2-15(20)17(12-18)10-6-9-16-19(17)14(11-21-16)13-7-4-3-5-8-13/h3-5,7-8,14-16,20H,2,6,9-11H2,1H3/t14-,15+,16+,17-/m0/s1
InChIKeyOPOFYFBMNGPTKY-HZMVEIRTSA-N
MW286.37 g/mol
LogP2.60
Rot. Bonds3

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

(3R,5S,8aR)-5-[(1R)-1-hydroxypropyl]-3-phenyl-2,3,6,7,8,8a-hexahydro-[1,3]oxazolo[3,2-a]pyridine-5-carbonitrile (PubChem CID 134841345) has the molecular formula C17H22N2O2 and a molecular weight of 286.37 g/mol. Its IUPAC name is (3R,5S,8aR)-5-[(1R)-1-hydroxypropyl]-3-phenyl-2,3,6,7,8,8a-hexahydro-[1,3]oxazolo[3,2-a]pyridine-5-carbonitrile.

Molecular Properties

Compound Name(3R,5S,8aR)-5-[(1R)-1-hydroxypropyl]-3-phenyl-2,3,6,7,8,8a-hexahydro-[1,3]oxazolo[3,2-a]pyridine-5-carbonitrile
PubChem CID134841345
Molecular FormulaC17H22N2O2
Molecular Weight286.37 g/mol
Exact Mass286.17
IUPAC Name(3R,5S,8aR)-5-[(1R)-1-hydroxypropyl]-3-phenyl-2,3,6,7,8,8a-hexahydro-[1,3]oxazolo[3,2-a]pyridine-5-carbonitrile
SMILESCC[C@@H](O)[C@@]1(C#N)CCC[C@H]2OC[C@@H](c3ccccc3)N21
InChIInChI=1S/C17H22N2O2/c1-2-15(20)17(12-18)10-6-9-16-19(17)14(11-21-16)13-7-4-3-5-8-13/h3-5,7-8,14-16,20H,2,6,9-11H2,1H3/t14-,15+,16+,17-/m0/s1
InChIKeyOPOFYFBMNGPTKY-HZMVEIRTSA-N
XLogP2.60
TPSA56.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.37
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3R,5S,8aR)-5-[(1R)-1-hydroxypropyl]-3-phenyl-2,3,6,7,8,8a-hexahydro-[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
Tert-butyl 3-((3S,5R,8AS)-5-cyano-3-phenylhexahydro-5H-oxazolo[3,2-A]pyridin-5-YL)-3-hydroxyazetidine-1-carboxylate
CID 117873239
(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
(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
(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,5R,6R,7S,8R,8aR)-6,7,8-trihydroxy-3-phenyl-3,5,6,7,8,8a-hexahydro-2H-[1,3]oxazolo[3,2-a]pyridine-5-carbonitrile
CID 10683845
(3R,8aR)-3-phenyl-2,3,6,7,8,8a-hexahydro-[1,3]oxazolo[3,2-a]pyridine-5,5-dicarbonitrile
CID 10800865
(3S,5S,8aS)-3-phenyl-5-propyl-3,5,6,7,8,8a-hexahydro-2H-[1,3]oxazolo[3,2-a]pyridine
CID 40538297
(3S,8AS)-5-Cyano-3-phenylhexahydro-2H-oxazolo[3,2-A]pyridine
CID 71741613

Frequently Asked Questions

What is the IUPAC name of (3R,5S,8aR)-5-[(1R)-1-hydroxypropyl]-3-phenyl-2,3,6,7,8,8a-hexahydro-[1,3]oxazolo[3,2-a]pyridine-5-carbonitrile?
The IUPAC name of (3R,5S,8aR)-5-[(1R)-1-hydroxypropyl]-3-phenyl-2,3,6,7,8,8a-hexahydro-[1,3]oxazolo[3,2-a]pyridine-5-carbonitrile (CID 134841345) is (3R,5S,8aR)-5-[(1R)-1-hydroxypropyl]-3-phenyl-2,3,6,7,8,8a-hexahydro-[1,3]oxazolo[3,2-a]pyridine-5-carbonitrile.
What is the SMILES notation for (3R,5S,8aR)-5-[(1R)-1-hydroxypropyl]-3-phenyl-2,3,6,7,8,8a-hexahydro-[1,3]oxazolo[3,2-a]pyridine-5-carbonitrile?
The canonical SMILES for (3R,5S,8aR)-5-[(1R)-1-hydroxypropyl]-3-phenyl-2,3,6,7,8,8a-hexahydro-[1,3]oxazolo[3,2-a]pyridine-5-carbonitrile is CC[C@@H](O)[C@@]1(C#N)CCC[C@H]2OC[C@@H](c3ccccc3)N21.
What is the InChIKey of (3R,5S,8aR)-5-[(1R)-1-hydroxypropyl]-3-phenyl-2,3,6,7,8,8a-hexahydro-[1,3]oxazolo[3,2-a]pyridine-5-carbonitrile?
The InChIKey is OPOFYFBMNGPTKY-HZMVEIRTSA-N. The full InChI is InChI=1S/C17H22N2O2/c1-2-15(20)17(12-18)10-6-9-16-19(17)14(11-21-16)13-7-4-3-5-8-13/h3-5,7-8,14-16,20H,2,6,9-11H2,1H3/t14-,15+,16+,17-/m0/s1.
What are the key properties of (3R,5S,8aR)-5-[(1R)-1-hydroxypropyl]-3-phenyl-2,3,6,7,8,8a-hexahydro-[1,3]oxazolo[3,2-a]pyridine-5-carbonitrile?
(3R,5S,8aR)-5-[(1R)-1-hydroxypropyl]-3-phenyl-2,3,6,7,8,8a-hexahydro-[1,3]oxazolo[3,2-a]pyridine-5-carbonitrile has a molecular weight of 286.37 g/mol, XLogP of 2.60, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S,8aR)-5-[(1R)-1-hydroxypropyl]-3-phenyl-2,3,6,7,8,8a-hexahydro-[1,3]oxazolo[3,2-a]pyridine-5-carbonitrile is sourced from PubChem (CID 134841345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).