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

C13H16FNO2 — CID 70258943

IUPAC(5S,6aS)-6a-(2-fluorophenyl)-5-methoxy-1,3,3a,4,5,6-hexahydrocyclopenta[c][1,2]oxazole
SMILESCO[C@H]1CC2CON[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-UXSKAQMCSA-N
MW237.27 g/mol
LogP1.98
Rot. Bonds2

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

(5S,6aS)-6a-(2-fluorophenyl)-5-methoxy-1,3,3a,4,5,6-hexahydrocyclopenta[c][1,2]oxazole (PubChem CID 70258943) has the molecular formula C13H16FNO2 and a molecular weight of 237.27 g/mol. Its IUPAC name is (5S,6aS)-6a-(2-fluorophenyl)-5-methoxy-1,3,3a,4,5,6-hexahydrocyclopenta[c][1,2]oxazole.

Molecular Properties

Compound Name(5S,6aS)-6a-(2-fluorophenyl)-5-methoxy-1,3,3a,4,5,6-hexahydrocyclopenta[c][1,2]oxazole
PubChem CID70258943
Molecular FormulaC13H16FNO2
Molecular Weight237.27 g/mol
Exact Mass237.12
IUPAC Name(5S,6aS)-6a-(2-fluorophenyl)-5-methoxy-1,3,3a,4,5,6-hexahydrocyclopenta[c][1,2]oxazole
SMILESCO[C@H]1CC2CON[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-UXSKAQMCSA-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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Related Compounds

(3aR*,5S*,6aS*)-6a-(2-fluorophenyl)-5-methoxy-hexahydrocyclopenta[c]isoxazole
CID 57827125
(3aR*,5R*,6aS*)-5-ethoxy-6a-(2-fluorophenyl)hexahydrocyclopenta[c]isoxazole
CID 57827185
(3aR*,5S*,6aS*)-6a-(2-fluorophenyl)-5-(3,4-difluorobenzyloxy)-hexahydrocyclopenta[c]isoxazole
CID 57827209
(3aR,5S,6aS)-5-ethoxy-6a-(2-fluorophenyl)-1,3,3a,4,5,6-hexahydrocyclopenta[c][1,2]oxazole
CID 57827243
(3aR,5R,6aS)-6a-(5-bromo-2-fluorophenyl)-5-methoxy-1,3,3a,4,5,6-hexahydrocyclopenta[c][1,2]oxazole
CID 57827266
[(1R*,2S*,4R*)-2-amino-4-ethoxy-2-(2-fluorophenyl)cyclopentyl]methanol
CID 57827289
(3aR,5R,6aS)-5-[(3,4-difluorophenyl)methoxy]-6a-(2-fluorophenyl)-1,3,3a,4,5,6-hexahydrocyclopenta[c][1,2]oxazole
CID 57827304
(3aR*,5R*,6aS*)-6a-(2-fluorophenyl)-5-methoxy-hexahydrocyclopenta[c]isoxazole
CID 57827338
(3aR,5S,6aS)-6a-(5-bromo-2-fluorophenyl)-5-methoxy-1,3,3a,4,5,6-hexahydrocyclopenta[c][1,2]oxazole
CID 57827367
(3aR,6aS)-6a-(2-fluorophenyl)-4-(methoxymethyl)-3,3a,4,6-tetrahydro-1H-furo[3,4-c][1,2]oxazole
CID 57827437
[(1R*,2S*,4R*)-2-amino-2-(2-fluorophenyl)-4-methoxycyclopentyl]methanol
CID 57827534
(3aR*,4R*,6aS*)-4-ethyl-6a-(2-fluorophenyl)tetrahydrofuro[3,4-c]isoxazole
CID 57827655

Frequently Asked Questions

What is the IUPAC name of (5S,6aS)-6a-(2-fluorophenyl)-5-methoxy-1,3,3a,4,5,6-hexahydrocyclopenta[c][1,2]oxazole?
The IUPAC name of (5S,6aS)-6a-(2-fluorophenyl)-5-methoxy-1,3,3a,4,5,6-hexahydrocyclopenta[c][1,2]oxazole (CID 70258943) is (5S,6aS)-6a-(2-fluorophenyl)-5-methoxy-1,3,3a,4,5,6-hexahydrocyclopenta[c][1,2]oxazole.
What is the SMILES notation for (5S,6aS)-6a-(2-fluorophenyl)-5-methoxy-1,3,3a,4,5,6-hexahydrocyclopenta[c][1,2]oxazole?
The canonical SMILES for (5S,6aS)-6a-(2-fluorophenyl)-5-methoxy-1,3,3a,4,5,6-hexahydrocyclopenta[c][1,2]oxazole is CO[C@H]1CC2CON[C@@]2(c2ccccc2F)C1.
What is the InChIKey of (5S,6aS)-6a-(2-fluorophenyl)-5-methoxy-1,3,3a,4,5,6-hexahydrocyclopenta[c][1,2]oxazole?
The InChIKey is GHGJEMOCXGFTFX-UXSKAQMCSA-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 (5S,6aS)-6a-(2-fluorophenyl)-5-methoxy-1,3,3a,4,5,6-hexahydrocyclopenta[c][1,2]oxazole?
(5S,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 (5S,6aS)-6a-(2-fluorophenyl)-5-methoxy-1,3,3a,4,5,6-hexahydrocyclopenta[c][1,2]oxazole is sourced from PubChem (CID 70258943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).