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

C15H15N3O — CID 10800865

IUPAC(3R,8aR)-3-phenyl-2,3,6,7,8,8a-hexahydro-[1,3]oxazolo[3,2-a]pyridine-5,5-dicarbonitrile
SMILESN#CC1(C#N)CCC[C@H]2OC[C@@H](c3ccccc3)N21
InChIInChI=1S/C15H15N3O/c16-10-15(11-17)8-4-7-14-18(15)13(9-19-14)12-5-2-1-3-6-12/h1-3,5-6,13-14H,4,7-9H2/t13-,14+/m0/s1
InChIKeyJNOFKCIQDZKXQL-UONOGXRCSA-N
MW253.30 g/mol
LogP2.36
Rot. Bonds1

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

(3R,8aR)-3-phenyl-2,3,6,7,8,8a-hexahydro-[1,3]oxazolo[3,2-a]pyridine-5,5-dicarbonitrile (PubChem CID 10800865) has the molecular formula C15H15N3O and a molecular weight of 253.30 g/mol. Its IUPAC name is (3R,8aR)-3-phenyl-2,3,6,7,8,8a-hexahydro-[1,3]oxazolo[3,2-a]pyridine-5,5-dicarbonitrile.

Molecular Properties

Compound Name(3R,8aR)-3-phenyl-2,3,6,7,8,8a-hexahydro-[1,3]oxazolo[3,2-a]pyridine-5,5-dicarbonitrile
PubChem CID10800865
Molecular FormulaC15H15N3O
Molecular Weight253.30 g/mol
Exact Mass253.12
IUPAC Name(3R,8aR)-3-phenyl-2,3,6,7,8,8a-hexahydro-[1,3]oxazolo[3,2-a]pyridine-5,5-dicarbonitrile
SMILESN#CC1(C#N)CCC[C@H]2OC[C@@H](c3ccccc3)N21
InChIInChI=1S/C15H15N3O/c16-10-15(11-17)8-4-7-14-18(15)13(9-19-14)12-5-2-1-3-6-12/h1-3,5-6,13-14H,4,7-9H2/t13-,14+/m0/s1
InChIKeyJNOFKCIQDZKXQL-UONOGXRCSA-N
XLogP2.36
TPSA60.05 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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
(2S,3R,5S,8aR)-2-phenyl-3-methyl-5-cyanooxazolidino[3,2-a]piperidine
CID 67807772
(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,5S,8aR)-5-methyl-3-phenyl-3,5,8,8a-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridine
CID 10703894
(3R,5S,8aR)-5-ethenyl-3-phenyl-3,5,8,8a-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridine
CID 10751779
(3S,8aR)-8a-methyl-3-phenyl-3,6,7,8-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridine-5-thione
CID 10966836

Frequently Asked Questions

What is the IUPAC name of (3R,8aR)-3-phenyl-2,3,6,7,8,8a-hexahydro-[1,3]oxazolo[3,2-a]pyridine-5,5-dicarbonitrile?
The IUPAC name of (3R,8aR)-3-phenyl-2,3,6,7,8,8a-hexahydro-[1,3]oxazolo[3,2-a]pyridine-5,5-dicarbonitrile (CID 10800865) is (3R,8aR)-3-phenyl-2,3,6,7,8,8a-hexahydro-[1,3]oxazolo[3,2-a]pyridine-5,5-dicarbonitrile.
What is the SMILES notation for (3R,8aR)-3-phenyl-2,3,6,7,8,8a-hexahydro-[1,3]oxazolo[3,2-a]pyridine-5,5-dicarbonitrile?
The canonical SMILES for (3R,8aR)-3-phenyl-2,3,6,7,8,8a-hexahydro-[1,3]oxazolo[3,2-a]pyridine-5,5-dicarbonitrile is N#CC1(C#N)CCC[C@H]2OC[C@@H](c3ccccc3)N21.
What is the InChIKey of (3R,8aR)-3-phenyl-2,3,6,7,8,8a-hexahydro-[1,3]oxazolo[3,2-a]pyridine-5,5-dicarbonitrile?
The InChIKey is JNOFKCIQDZKXQL-UONOGXRCSA-N. The full InChI is InChI=1S/C15H15N3O/c16-10-15(11-17)8-4-7-14-18(15)13(9-19-14)12-5-2-1-3-6-12/h1-3,5-6,13-14H,4,7-9H2/t13-,14+/m0/s1.
What are the key properties of (3R,8aR)-3-phenyl-2,3,6,7,8,8a-hexahydro-[1,3]oxazolo[3,2-a]pyridine-5,5-dicarbonitrile?
(3R,8aR)-3-phenyl-2,3,6,7,8,8a-hexahydro-[1,3]oxazolo[3,2-a]pyridine-5,5-dicarbonitrile has a molecular weight of 253.30 g/mol, XLogP of 2.36, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,8aR)-3-phenyl-2,3,6,7,8,8a-hexahydro-[1,3]oxazolo[3,2-a]pyridine-5,5-dicarbonitrile is sourced from PubChem (CID 10800865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).