(3aR)-1,3,3-triphenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaborole;trifluoromethanesulfonic acid

C24H23BF3NO4S — CID 24851417

IUPAC(3aR)-1,3,3-triphenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaborole;trifluoromethanesulfonic acid
SMILESO=S(=O)(O)C(F)(F)F.c1ccc(B2OC(c3ccccc3)(c3ccccc3)[C@H]3CCCN23)cc1
InChIInChI=1S/C23H22BNO.CHF3O3S/c1-4-11-19(12-5-1)23(20-13-6-2-7-14-20)22-17-10-18-25(22)24(26-23)21-15-8-3-9-16-21;2-1(3,4)8(5,6)7/h1-9,11-16,22H,10,17-18H2;(H,5,6,7)/t22-;/m1./s1
InChIKeyPDTUSDRGTVNEND-VZYDHVRKSA-N
MW489.32 g/mol
LogP4.21
Rot. Bonds3

About (3aR)-1,3,3-triphenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaborole;trifluoromethanesulfonic acid

(3aR)-1,3,3-triphenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaborole;trifluoromethanesulfonic acid (PubChem CID 24851417) has the molecular formula C24H23BF3NO4S and a molecular weight of 489.32 g/mol. Its IUPAC name is (3aR)-1,3,3-triphenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaborole;trifluoromethanesulfonic acid.

Molecular Properties

Compound Name(3aR)-1,3,3-triphenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaborole;trifluoromethanesulfonic acid
PubChem CID24851417
Molecular FormulaC24H23BF3NO4S
Molecular Weight489.32 g/mol
Exact Mass489.14
IUPAC Name(3aR)-1,3,3-triphenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaborole;trifluoromethanesulfonic acid
SMILESO=S(=O)(O)C(F)(F)F.c1ccc(B2OC(c3ccccc3)(c3ccccc3)[C@H]3CCCN23)cc1
InChIInChI=1S/C23H22BNO.CHF3O3S/c1-4-11-19(12-5-1)23(20-13-6-2-7-14-20)22-17-10-18-25(22)24(26-23)21-15-8-3-9-16-21;2-1(3,4)8(5,6)7/h1-9,11-16,22H,10,17-18H2;(H,5,6,7)/t22-;/m1./s1
InChIKeyPDTUSDRGTVNEND-VZYDHVRKSA-N
XLogP4.21
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.32
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze (3aR)-1,3,3-triphenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaborole;trifluoromethanesulfonic acid with MolForge

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

Launch Full Analysis

Related Compounds

(3aS)-1-methyl-3,3-diphenyl-hexahydropyrrolo(1,2-c)(1,3,2)oxazaborole
CID 2734713
(R)-2-Methyl-CBS-oxazaborolidine
CID 9838490
(R)-Tetrahydro-1,3,3-triphenyl-1H,3H-pyrrolo[1,2-c][1,3,2]oxaborole
CID 9997300
(R)-(+)-o-Tolyl-CBS-oxazaborolidine solution
CID 11505543
1-Methyl-3,3-diphenyltetrahydro-3H-pyrrolo[1,2-c][1,3,2]oxazaborole
CID 551090
(3aS)-3,3-bis(3,5-dimethylphenyl)-1-(2-methylphenyl)-4,5,6,7-tetrahydro-3aH-pyrrolo[1,2-c][1,3,2]oxazaborol-7-ium;bis(trifluoromethylsulfonyl)azanide
CID 11388377
(3aS)-3,3-bis(3,5-dimethylphenyl)-1-(2-methylphenyl)-4,5,6,7-tetrahydro-3aH-pyrrolo[1,2-c][1,3,2]oxazaborol-7-ium;trifluoromethanesulfonate
CID 11753296
(3aS)-1-(2-methylphenyl)-3,3-diphenyl-4,5,6,7-tetrahydro-3aH-pyrrolo[1,2-c][1,3,2]oxazaborol-7-ium;trifluoromethanesulfonate
CID 56651396
1,3,3-Tri-phenyltetrahydro-3h-pyrrolo[1,2-c][1,3,2]oxazaborol-7-ium trifluoromethanesulfonate
CID 129740174
(3aS)-5,5-difluoro-1-(2-methylphenyl)-3,3-diphenyl-4,6-dihydro-3aH-pyrrolo[1,2-c][1,3,2]oxazaborole;tribromoalumane
CID 134846544
(3aS)-1-(2,5-difluorophenyl)-5,5-difluoro-3,3-diphenyl-4,6-dihydro-3aH-pyrrolo[1,2-c][1,3,2]oxazaborole;tribromoalumane
CID 134846589
(3aR)-1-(4-methylphenyl)-3,3-diphenyl-4,5,6,7-tetrahydro-3aH-pyrrolo[1,2-c][1,3,2]oxazaborol-7-ium;bis(trifluoromethylsulfonyl)azanide
CID 134991561

Frequently Asked Questions

What is the IUPAC name of (3aR)-1,3,3-triphenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaborole;trifluoromethanesulfonic acid?
The IUPAC name of (3aR)-1,3,3-triphenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaborole;trifluoromethanesulfonic acid (CID 24851417) is (3aR)-1,3,3-triphenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaborole;trifluoromethanesulfonic acid.
What is the SMILES notation for (3aR)-1,3,3-triphenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaborole;trifluoromethanesulfonic acid?
The canonical SMILES for (3aR)-1,3,3-triphenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaborole;trifluoromethanesulfonic acid is O=S(=O)(O)C(F)(F)F.c1ccc(B2OC(c3ccccc3)(c3ccccc3)[C@H]3CCCN23)cc1.
What is the InChIKey of (3aR)-1,3,3-triphenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaborole;trifluoromethanesulfonic acid?
The InChIKey is PDTUSDRGTVNEND-VZYDHVRKSA-N. The full InChI is InChI=1S/C23H22BNO.CHF3O3S/c1-4-11-19(12-5-1)23(20-13-6-2-7-14-20)22-17-10-18-25(22)24(26-23)21-15-8-3-9-16-21;2-1(3,4)8(5,6)7/h1-9,11-16,22H,10,17-18H2;(H,5,6,7)/t22-;/m1./s1.
What are the key properties of (3aR)-1,3,3-triphenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaborole;trifluoromethanesulfonic acid?
(3aR)-1,3,3-triphenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaborole;trifluoromethanesulfonic acid has a molecular weight of 489.32 g/mol, XLogP of 4.21, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR)-1,3,3-triphenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaborole;trifluoromethanesulfonic acid is sourced from PubChem (CID 24851417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).