(3aS)-3,3-bis(3,5-dimethylphenyl)-1-(2,4,6-trifluorophenyl)-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaborole

C27H27BF3NO — CID 162405671

About (3aS)-3,3-bis(3,5-dimethylphenyl)-1-(2,4,6-trifluorophenyl)-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaborole

(3aS)-3,3-bis(3,5-dimethylphenyl)-1-(2,4,6-trifluorophenyl)-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaborole (PubChem CID 162405671) has the molecular formula C27H27BF3NO and a molecular weight of 449.33 g/mol. Its IUPAC name is (3aS)-3,3-bis(3,5-dimethylphenyl)-1-(2,4,6-trifluorophenyl)-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaborole.

Molecular Properties

• Compound Name: (3aS)-3,3-bis(3,5-dimethylphenyl)-1-(2,4,6-trifluorophenyl)-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaborole
• PubChem CID: 162405671
• Molecular Formula: C27H27BF3NO
• Molecular Weight: 449.33 g/mol
• Exact Mass: 449.21
• IUPAC Name: (3aS)-3,3-bis(3,5-dimethylphenyl)-1-(2,4,6-trifluorophenyl)-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaborole
• SMILES: Cc1cc(C)cc(C2(c3cc(C)cc(C)c3)OB(c3c(F)cc(F)cc3F)N3CCC[C@H]32)c1
• InChI: InChI=1S/C27H27BF3NO/c1-16-8-17(2)11-20(10-16)27(21-12-18(3)9-19(4)13-21)25-6-5-7-32(25)28(33-27)26-23(30)14-22(29)15-24(26)31/h8-15,25H,5-7H2,1-4H3/t25-/m0/s1
• InChIKey: OYIZYVLYRGWPEM-VWLOTQADSA-N
• XLogP: 5.47
• TPSA: 12.47 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	449.33
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3aS)-3,3-bis(3,5-dimethylphenyl)-1-(2,4,6-trifluorophenyl)-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaborole?

The IUPAC name of (3aS)-3,3-bis(3,5-dimethylphenyl)-1-(2,4,6-trifluorophenyl)-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaborole (CID 162405671) is (3aS)-3,3-bis(3,5-dimethylphenyl)-1-(2,4,6-trifluorophenyl)-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaborole.

What is the SMILES notation for (3aS)-3,3-bis(3,5-dimethylphenyl)-1-(2,4,6-trifluorophenyl)-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaborole?

The canonical SMILES for (3aS)-3,3-bis(3,5-dimethylphenyl)-1-(2,4,6-trifluorophenyl)-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaborole is Cc1cc(C)cc(C2(c3cc(C)cc(C)c3)OB(c3c(F)cc(F)cc3F)N3CCC[C@H]32)c1.

What is the InChIKey of (3aS)-3,3-bis(3,5-dimethylphenyl)-1-(2,4,6-trifluorophenyl)-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaborole?

The InChIKey is OYIZYVLYRGWPEM-VWLOTQADSA-N. The full InChI is InChI=1S/C27H27BF3NO/c1-16-8-17(2)11-20(10-16)27(21-12-18(3)9-19(4)13-21)25-6-5-7-32(25)28(33-27)26-23(30)14-22(29)15-24(26)31/h8-15,25H,5-7H2,1-4H3/t25-/m0/s1.

What are the key properties of (3aS)-3,3-bis(3,5-dimethylphenyl)-1-(2,4,6-trifluorophenyl)-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaborole?

(3aS)-3,3-bis(3,5-dimethylphenyl)-1-(2,4,6-trifluorophenyl)-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaborole has a molecular weight of 449.33 g/mol, XLogP of 5.47, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS)-3,3-bis(3,5-dimethylphenyl)-1-(2,4,6-trifluorophenyl)-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaborole is sourced from PubChem (CID 162405671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).