(3aR,5S,6S,6aS)-5-fluoro-6-methyl-2-phenyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazole;(3aS,5R,6R,6aR)-5-fluoro-6-methyl-2-phenyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazole

C26H28F2N2O2 — CID 139050901

IUPAC(3aR,5S,6S,6aS)-5-fluoro-6-methyl-2-phenyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazole;(3aS,5R,6R,6aR)-5-fluoro-6-methyl-2-phenyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazole
SMILESC[C@@H]1[C@H]2OC(c3ccccc3)=N[C@H]2C[C@H]1F.C[C@H]1[C@@H]2OC(c3ccccc3)=N[C@@H]2C[C@@H]1F
InChIInChI=1S/2C13H14FNO/c2*1-8-10(14)7-11-12(8)16-13(15-11)9-5-3-2-4-6-9/h2*2-6,8,10-12H,7H2,1H3/t2*8-,10+,11-,12+/m10/s1
InChIKeyWVMBCOGMNZHGAQ-HNFSOYFUSA-N
MW438.52 g/mol
LogP5.16
Rot. Bonds2

About (3aR,5S,6S,6aS)-5-fluoro-6-methyl-2-phenyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazole;(3aS,5R,6R,6aR)-5-fluoro-6-methyl-2-phenyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazole

(3aR,5S,6S,6aS)-5-fluoro-6-methyl-2-phenyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazole;(3aS,5R,6R,6aR)-5-fluoro-6-methyl-2-phenyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazole (PubChem CID 139050901) has the molecular formula C26H28F2N2O2 and a molecular weight of 438.52 g/mol. Its IUPAC name is (3aR,5S,6S,6aS)-5-fluoro-6-methyl-2-phenyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazole;(3aS,5R,6R,6aR)-5-fluoro-6-methyl-2-phenyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazole.

Molecular Properties

Compound Name(3aR,5S,6S,6aS)-5-fluoro-6-methyl-2-phenyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazole;(3aS,5R,6R,6aR)-5-fluoro-6-methyl-2-phenyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazole
PubChem CID139050901
Molecular FormulaC26H28F2N2O2
Molecular Weight438.52 g/mol
Exact Mass438.21
IUPAC Name(3aR,5S,6S,6aS)-5-fluoro-6-methyl-2-phenyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazole;(3aS,5R,6R,6aR)-5-fluoro-6-methyl-2-phenyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazole
SMILESC[C@@H]1[C@H]2OC(c3ccccc3)=N[C@H]2C[C@H]1F.C[C@H]1[C@@H]2OC(c3ccccc3)=N[C@@H]2C[C@@H]1F
InChIInChI=1S/2C13H14FNO/c2*1-8-10(14)7-11-12(8)16-13(15-11)9-5-3-2-4-6-9/h2*2-6,8,10-12H,7H2,1H3/t2*8-,10+,11-,12+/m10/s1
InChIKeyWVMBCOGMNZHGAQ-HNFSOYFUSA-N
XLogP5.16
TPSA43.18 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.52
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (3aR,5S,6S,6aS)-5-fluoro-6-methyl-2-phenyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazole;(3aS,5R,6R,6aR)-5-fluoro-6-methyl-2-phenyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazole with MolForge

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Related Compounds

(3aS,5R,6R,6aR)-5-fluoro-6-methyl-2-phenyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazole
CID 139050903
(3aS,6S,6aR)-6-(2-fluoropropan-2-yl)-2-phenyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazole
CID 139050906
(3aS,6S,6aR)-6-(2-fluoropropan-2-yl)-2-naphthalen-1-yl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazole
CID 154713366
(3aS,6S,6aR)-6-(3-fluoropentan-3-yl)-2-phenyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazole
CID 154714050
(3aS,5R,6R,6aR)-5-fluoro-6-methyl-2-naphthalen-1-yl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazole
CID 154714727
(3aR,6R,6aS)-6-(2-fluoropropan-2-yl)-2-phenyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazole;(3aS,6S,6aR)-6-(2-fluoropropan-2-yl)-2-phenyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazole
CID 139050904
(3aR,5S,6S,6aS)-5-fluoro-6-methyl-2-phenyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazole
CID 139050902
(3aR,6R,6aS)-6-(2-fluoropropan-2-yl)-2-phenyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazole
CID 139050905
5-fluoro-6-methyl-2-(4-methylphenyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazole
CID 177426058
5-fluoro-6-methyl-2-naphthalen-1-yl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazole
CID 177508105
5-fluoro-6-methyl-2-phenyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazole
CID 177519032
6-(2-fluoropropan-2-yl)-2-(4-methylphenyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazole
CID 177562525

Frequently Asked Questions

What is the IUPAC name of (3aR,5S,6S,6aS)-5-fluoro-6-methyl-2-phenyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazole;(3aS,5R,6R,6aR)-5-fluoro-6-methyl-2-phenyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazole?
The IUPAC name of (3aR,5S,6S,6aS)-5-fluoro-6-methyl-2-phenyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazole;(3aS,5R,6R,6aR)-5-fluoro-6-methyl-2-phenyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazole (CID 139050901) is (3aR,5S,6S,6aS)-5-fluoro-6-methyl-2-phenyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazole;(3aS,5R,6R,6aR)-5-fluoro-6-methyl-2-phenyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazole.
What is the SMILES notation for (3aR,5S,6S,6aS)-5-fluoro-6-methyl-2-phenyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazole;(3aS,5R,6R,6aR)-5-fluoro-6-methyl-2-phenyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazole?
The canonical SMILES for (3aR,5S,6S,6aS)-5-fluoro-6-methyl-2-phenyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazole;(3aS,5R,6R,6aR)-5-fluoro-6-methyl-2-phenyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazole is C[C@@H]1[C@H]2OC(c3ccccc3)=N[C@H]2C[C@H]1F.C[C@H]1[C@@H]2OC(c3ccccc3)=N[C@@H]2C[C@@H]1F.
What is the InChIKey of (3aR,5S,6S,6aS)-5-fluoro-6-methyl-2-phenyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazole;(3aS,5R,6R,6aR)-5-fluoro-6-methyl-2-phenyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazole?
The InChIKey is WVMBCOGMNZHGAQ-HNFSOYFUSA-N. The full InChI is InChI=1S/2C13H14FNO/c2*1-8-10(14)7-11-12(8)16-13(15-11)9-5-3-2-4-6-9/h2*2-6,8,10-12H,7H2,1H3/t2*8-,10+,11-,12+/m10/s1.
What are the key properties of (3aR,5S,6S,6aS)-5-fluoro-6-methyl-2-phenyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazole;(3aS,5R,6R,6aR)-5-fluoro-6-methyl-2-phenyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazole?
(3aR,5S,6S,6aS)-5-fluoro-6-methyl-2-phenyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazole;(3aS,5R,6R,6aR)-5-fluoro-6-methyl-2-phenyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazole has a molecular weight of 438.52 g/mol, XLogP of 5.16, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5S,6S,6aS)-5-fluoro-6-methyl-2-phenyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazole;(3aS,5R,6R,6aR)-5-fluoro-6-methyl-2-phenyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazole is sourced from PubChem (CID 139050901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).