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

C15H18N2O — CID 67807772

IUPAC(2S,3R,5S,8aR)-3-methyl-2-phenyl-3,5,6,7,8,8a-hexahydro-2H-[1,3]oxazolo[3,2-a]pyridine-5-carbonitrile
SMILESC[C@@H]1[C@H](c2ccccc2)O[C@@H]2CCC[C@@H](C#N)N12
InChIInChI=1S/C15H18N2O/c1-11-15(12-6-3-2-4-7-12)18-14-9-5-8-13(10-16)17(11)14/h2-4,6-7,11,13-15H,5,8-9H2,1H3/t11-,13+,14-,15-/m1/s1
InChIKeyNILUGYATAYQMHD-FAAHXZRKSA-N
MW242.32 g/mol
LogP2.85
Rot. Bonds1

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

(2S,3R,5S,8aR)-3-methyl-2-phenyl-3,5,6,7,8,8a-hexahydro-2H-[1,3]oxazolo[3,2-a]pyridine-5-carbonitrile (PubChem CID 67807772) has the molecular formula C15H18N2O and a molecular weight of 242.32 g/mol. Its IUPAC name is (2S,3R,5S,8aR)-3-methyl-2-phenyl-3,5,6,7,8,8a-hexahydro-2H-[1,3]oxazolo[3,2-a]pyridine-5-carbonitrile.

Molecular Properties

Compound Name(2S,3R,5S,8aR)-3-methyl-2-phenyl-3,5,6,7,8,8a-hexahydro-2H-[1,3]oxazolo[3,2-a]pyridine-5-carbonitrile
PubChem CID67807772
Molecular FormulaC15H18N2O
Molecular Weight242.32 g/mol
Exact Mass242.14
IUPAC Name(2S,3R,5S,8aR)-3-methyl-2-phenyl-3,5,6,7,8,8a-hexahydro-2H-[1,3]oxazolo[3,2-a]pyridine-5-carbonitrile
SMILESC[C@@H]1[C@H](c2ccccc2)O[C@@H]2CCC[C@@H](C#N)N12
InChIInChI=1S/C15H18N2O/c1-11-15(12-6-3-2-4-7-12)18-14-9-5-8-13(10-16)17(11)14/h2-4,6-7,11,13-15H,5,8-9H2,1H3/t11-,13+,14-,15-/m1/s1
InChIKeyNILUGYATAYQMHD-FAAHXZRKSA-N
XLogP2.85
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.32
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (2S,3R,5S,8aR)-3-methyl-2-phenyl-3,5,6,7,8,8a-hexahydro-2H-[1,3]oxazolo[3,2-a]pyridine-5-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,5S,8aR)-3-methyl-2-phenyl-3,5,6,7,8,8a-hexahydro-2H-[1,3]oxazolo[3,2-a]pyridine-5-carbonitrile?
The IUPAC name of (2S,3R,5S,8aR)-3-methyl-2-phenyl-3,5,6,7,8,8a-hexahydro-2H-[1,3]oxazolo[3,2-a]pyridine-5-carbonitrile (CID 67807772) is (2S,3R,5S,8aR)-3-methyl-2-phenyl-3,5,6,7,8,8a-hexahydro-2H-[1,3]oxazolo[3,2-a]pyridine-5-carbonitrile.
What is the SMILES notation for (2S,3R,5S,8aR)-3-methyl-2-phenyl-3,5,6,7,8,8a-hexahydro-2H-[1,3]oxazolo[3,2-a]pyridine-5-carbonitrile?
The canonical SMILES for (2S,3R,5S,8aR)-3-methyl-2-phenyl-3,5,6,7,8,8a-hexahydro-2H-[1,3]oxazolo[3,2-a]pyridine-5-carbonitrile is C[C@@H]1[C@H](c2ccccc2)O[C@@H]2CCC[C@@H](C#N)N12.
What is the InChIKey of (2S,3R,5S,8aR)-3-methyl-2-phenyl-3,5,6,7,8,8a-hexahydro-2H-[1,3]oxazolo[3,2-a]pyridine-5-carbonitrile?
The InChIKey is NILUGYATAYQMHD-FAAHXZRKSA-N. The full InChI is InChI=1S/C15H18N2O/c1-11-15(12-6-3-2-4-7-12)18-14-9-5-8-13(10-16)17(11)14/h2-4,6-7,11,13-15H,5,8-9H2,1H3/t11-,13+,14-,15-/m1/s1.
What are the key properties of (2S,3R,5S,8aR)-3-methyl-2-phenyl-3,5,6,7,8,8a-hexahydro-2H-[1,3]oxazolo[3,2-a]pyridine-5-carbonitrile?
(2S,3R,5S,8aR)-3-methyl-2-phenyl-3,5,6,7,8,8a-hexahydro-2H-[1,3]oxazolo[3,2-a]pyridine-5-carbonitrile has a molecular weight of 242.32 g/mol, XLogP of 2.85, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,5S,8aR)-3-methyl-2-phenyl-3,5,6,7,8,8a-hexahydro-2H-[1,3]oxazolo[3,2-a]pyridine-5-carbonitrile is sourced from PubChem (CID 67807772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).