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

C14H15FN2O — CID 69072777

IUPAC(3R,5S,8aR)-3-(4-fluorophenyl)-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](c3ccc(F)cc3)N12
InChIInChI=1S/C14H15FN2O/c15-11-6-4-10(5-7-11)13-9-18-14-3-1-2-12(8-16)17(13)14/h4-7,12-14H,1-3,9H2/t12-,13-,14+/m0/s1
InChIKeyFNHBLTQERHKKPE-MELADBBJSA-N
MW246.28 g/mol
LogP2.60
Rot. Bonds1

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

(3R,5S,8aR)-3-(4-fluorophenyl)-3,5,6,7,8,8a-hexahydro-2H-[1,3]oxazolo[3,2-a]pyridine-5-carbonitrile (PubChem CID 69072777) has the molecular formula C14H15FN2O and a molecular weight of 246.28 g/mol. Its IUPAC name is (3R,5S,8aR)-3-(4-fluorophenyl)-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-(4-fluorophenyl)-3,5,6,7,8,8a-hexahydro-2H-[1,3]oxazolo[3,2-a]pyridine-5-carbonitrile
PubChem CID69072777
Molecular FormulaC14H15FN2O
Molecular Weight246.28 g/mol
Exact Mass246.12
IUPAC Name(3R,5S,8aR)-3-(4-fluorophenyl)-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](c3ccc(F)cc3)N12
InChIInChI=1S/C14H15FN2O/c15-11-6-4-10(5-7-11)13-9-18-14-3-1-2-12(8-16)17(13)14/h4-7,12-14H,1-3,9H2/t12-,13-,14+/m0/s1
InChIKeyFNHBLTQERHKKPE-MELADBBJSA-N
XLogP2.60
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.28
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3R,5S,8aR)-3-(4-fluorophenyl)-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-(4-fluorophenyl)-3,5,6,7,8,8a-hexahydro-2H-[1,3]oxazolo[3,2-a]pyridine-5-carbonitrile (CID 69072777) is (3R,5S,8aR)-3-(4-fluorophenyl)-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-(4-fluorophenyl)-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-(4-fluorophenyl)-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](c3ccc(F)cc3)N12.
What is the InChIKey of (3R,5S,8aR)-3-(4-fluorophenyl)-3,5,6,7,8,8a-hexahydro-2H-[1,3]oxazolo[3,2-a]pyridine-5-carbonitrile?
The InChIKey is FNHBLTQERHKKPE-MELADBBJSA-N. The full InChI is InChI=1S/C14H15FN2O/c15-11-6-4-10(5-7-11)13-9-18-14-3-1-2-12(8-16)17(13)14/h4-7,12-14H,1-3,9H2/t12-,13-,14+/m0/s1.
What are the key properties of (3R,5S,8aR)-3-(4-fluorophenyl)-3,5,6,7,8,8a-hexahydro-2H-[1,3]oxazolo[3,2-a]pyridine-5-carbonitrile?
(3R,5S,8aR)-3-(4-fluorophenyl)-3,5,6,7,8,8a-hexahydro-2H-[1,3]oxazolo[3,2-a]pyridine-5-carbonitrile has a molecular weight of 246.28 g/mol, XLogP of 2.60, 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-(4-fluorophenyl)-3,5,6,7,8,8a-hexahydro-2H-[1,3]oxazolo[3,2-a]pyridine-5-carbonitrile is sourced from PubChem (CID 69072777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).