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

C13H16FNO2 — CID 70258489

IUPAC(6aS)-6a-(2-fluorophenyl)-5-methoxy-1,3,3a,4,5,6-hexahydrocyclopenta[c][1,2]oxazole
SMILESCOC1CC2CON[C@@]2(c2ccccc2F)C1
InChIInChI=1S/C13H16FNO2/c1-16-10-6-9-8-17-15-13(9,7-10)11-4-2-3-5-12(11)14/h2-5,9-10,15H,6-8H2,1H3/t9?,10?,13-/m0/s1
InChIKeyGHGJEMOCXGFTFX-ZPPKWKGLSA-N
MW237.27 g/mol
LogP1.98
Rot. Bonds2

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

(6aS)-6a-(2-fluorophenyl)-5-methoxy-1,3,3a,4,5,6-hexahydrocyclopenta[c][1,2]oxazole (PubChem CID 70258489) has the molecular formula C13H16FNO2 and a molecular weight of 237.27 g/mol. Its IUPAC name is (6aS)-6a-(2-fluorophenyl)-5-methoxy-1,3,3a,4,5,6-hexahydrocyclopenta[c][1,2]oxazole.

Molecular Properties

Compound Name(6aS)-6a-(2-fluorophenyl)-5-methoxy-1,3,3a,4,5,6-hexahydrocyclopenta[c][1,2]oxazole
PubChem CID70258489
Molecular FormulaC13H16FNO2
Molecular Weight237.27 g/mol
Exact Mass237.12
IUPAC Name(6aS)-6a-(2-fluorophenyl)-5-methoxy-1,3,3a,4,5,6-hexahydrocyclopenta[c][1,2]oxazole
SMILESCOC1CC2CON[C@@]2(c2ccccc2F)C1
InChIInChI=1S/C13H16FNO2/c1-16-10-6-9-8-17-15-13(9,7-10)11-4-2-3-5-12(11)14/h2-5,9-10,15H,6-8H2,1H3/t9?,10?,13-/m0/s1
InChIKeyGHGJEMOCXGFTFX-ZPPKWKGLSA-N
XLogP1.98
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.27
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (6aS)-6a-(2-fluorophenyl)-5-methoxy-1,3,3a,4,5,6-hexahydrocyclopenta[c][1,2]oxazole?
The IUPAC name of (6aS)-6a-(2-fluorophenyl)-5-methoxy-1,3,3a,4,5,6-hexahydrocyclopenta[c][1,2]oxazole (CID 70258489) is (6aS)-6a-(2-fluorophenyl)-5-methoxy-1,3,3a,4,5,6-hexahydrocyclopenta[c][1,2]oxazole.
What is the SMILES notation for (6aS)-6a-(2-fluorophenyl)-5-methoxy-1,3,3a,4,5,6-hexahydrocyclopenta[c][1,2]oxazole?
The canonical SMILES for (6aS)-6a-(2-fluorophenyl)-5-methoxy-1,3,3a,4,5,6-hexahydrocyclopenta[c][1,2]oxazole is COC1CC2CON[C@@]2(c2ccccc2F)C1.
What is the InChIKey of (6aS)-6a-(2-fluorophenyl)-5-methoxy-1,3,3a,4,5,6-hexahydrocyclopenta[c][1,2]oxazole?
The InChIKey is GHGJEMOCXGFTFX-ZPPKWKGLSA-N. The full InChI is InChI=1S/C13H16FNO2/c1-16-10-6-9-8-17-15-13(9,7-10)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 (6aS)-6a-(2-fluorophenyl)-5-methoxy-1,3,3a,4,5,6-hexahydrocyclopenta[c][1,2]oxazole?
(6aS)-6a-(2-fluorophenyl)-5-methoxy-1,3,3a,4,5,6-hexahydrocyclopenta[c][1,2]oxazole has a molecular weight of 237.27 g/mol, XLogP of 1.98, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6aS)-6a-(2-fluorophenyl)-5-methoxy-1,3,3a,4,5,6-hexahydrocyclopenta[c][1,2]oxazole is sourced from PubChem (CID 70258489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).