(3aR,5S,6aS)-6a-(2-fluorophenyl)-5-methyl-1,3,3a,4,5,6-hexahydrocyclopenta[c][1,2]oxazole

C13H16FNO — CID 118281847

IUPAC(3aR,5S,6aS)-6a-(2-fluorophenyl)-5-methyl-1,3,3a,4,5,6-hexahydrocyclopenta[c][1,2]oxazole
SMILESC[C@H]1C[C@H]2CON[C@@]2(c2ccccc2F)C1
InChIInChI=1S/C13H16FNO/c1-9-6-10-8-16-15-13(10,7-9)11-4-2-3-5-12(11)14/h2-5,9-10,15H,6-8H2,1H3/t9-,10-,13-/m0/s1
InChIKeyOPCJNGPFSCZSHS-KWBADKCTSA-N
MW221.27 g/mol
LogP2.60
Rot. Bonds1

About (3aR,5S,6aS)-6a-(2-fluorophenyl)-5-methyl-1,3,3a,4,5,6-hexahydrocyclopenta[c][1,2]oxazole

(3aR,5S,6aS)-6a-(2-fluorophenyl)-5-methyl-1,3,3a,4,5,6-hexahydrocyclopenta[c][1,2]oxazole (PubChem CID 118281847) has the molecular formula C13H16FNO and a molecular weight of 221.27 g/mol. Its IUPAC name is (3aR,5S,6aS)-6a-(2-fluorophenyl)-5-methyl-1,3,3a,4,5,6-hexahydrocyclopenta[c][1,2]oxazole.

Molecular Properties

Compound Name(3aR,5S,6aS)-6a-(2-fluorophenyl)-5-methyl-1,3,3a,4,5,6-hexahydrocyclopenta[c][1,2]oxazole
PubChem CID118281847
Molecular FormulaC13H16FNO
Molecular Weight221.27 g/mol
Exact Mass221.12
IUPAC Name(3aR,5S,6aS)-6a-(2-fluorophenyl)-5-methyl-1,3,3a,4,5,6-hexahydrocyclopenta[c][1,2]oxazole
SMILESC[C@H]1C[C@H]2CON[C@@]2(c2ccccc2F)C1
InChIInChI=1S/C13H16FNO/c1-9-6-10-8-16-15-13(10,7-9)11-4-2-3-5-12(11)14/h2-5,9-10,15H,6-8H2,1H3/t9-,10-,13-/m0/s1
InChIKeyOPCJNGPFSCZSHS-KWBADKCTSA-N
XLogP2.60
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.27
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (3aR,5S,6aS)-6a-(2-fluorophenyl)-5-methyl-1,3,3a,4,5,6-hexahydrocyclopenta[c][1,2]oxazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3aR,5S,6aS)-6a-(2-fluorophenyl)-5-methyl-1,3,3a,4,5,6-hexahydrocyclopenta[c][1,2]oxazole?
The IUPAC name of (3aR,5S,6aS)-6a-(2-fluorophenyl)-5-methyl-1,3,3a,4,5,6-hexahydrocyclopenta[c][1,2]oxazole (CID 118281847) is (3aR,5S,6aS)-6a-(2-fluorophenyl)-5-methyl-1,3,3a,4,5,6-hexahydrocyclopenta[c][1,2]oxazole.
What is the SMILES notation for (3aR,5S,6aS)-6a-(2-fluorophenyl)-5-methyl-1,3,3a,4,5,6-hexahydrocyclopenta[c][1,2]oxazole?
The canonical SMILES for (3aR,5S,6aS)-6a-(2-fluorophenyl)-5-methyl-1,3,3a,4,5,6-hexahydrocyclopenta[c][1,2]oxazole is C[C@H]1C[C@H]2CON[C@@]2(c2ccccc2F)C1.
What is the InChIKey of (3aR,5S,6aS)-6a-(2-fluorophenyl)-5-methyl-1,3,3a,4,5,6-hexahydrocyclopenta[c][1,2]oxazole?
The InChIKey is OPCJNGPFSCZSHS-KWBADKCTSA-N. The full InChI is InChI=1S/C13H16FNO/c1-9-6-10-8-16-15-13(10,7-9)11-4-2-3-5-12(11)14/h2-5,9-10,15H,6-8H2,1H3/t9-,10-,13-/m0/s1.
What are the key properties of (3aR,5S,6aS)-6a-(2-fluorophenyl)-5-methyl-1,3,3a,4,5,6-hexahydrocyclopenta[c][1,2]oxazole?
(3aR,5S,6aS)-6a-(2-fluorophenyl)-5-methyl-1,3,3a,4,5,6-hexahydrocyclopenta[c][1,2]oxazole has a molecular weight of 221.27 g/mol, XLogP of 2.60, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5S,6aS)-6a-(2-fluorophenyl)-5-methyl-1,3,3a,4,5,6-hexahydrocyclopenta[c][1,2]oxazole is sourced from PubChem (CID 118281847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).