(3aS)-3,3-bis(3,5-dimethylphenyl)-1-(2-methoxyphenyl)-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaborole;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide

C30H33BF6N2O6S2 — CID 135082747

IUPAC(3aS)-3,3-bis(3,5-dimethylphenyl)-1-(2-methoxyphenyl)-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaborole;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide
SMILESCOc1ccccc1B1OC(c2cc(C)cc(C)c2)(c2cc(C)cc(C)c2)[C@@H]2CCCN12.O=S(=O)(NS(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C28H32BNO2.C2HF6NO4S2/c1-19-13-20(2)16-23(15-19)28(24-17-21(3)14-22(4)18-24)27-11-8-12-30(27)29(32-28)25-9-6-7-10-26(25)31-5;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h6-7,9-10,13-18,27H,8,11-12H2,1-5H3;9H/t27-;/m0./s1
InChIKeyJPDCOINTRNFUTE-YCBFMBTMSA-N
MW706.54 g/mol
LogP5.34
Rot. Bonds6

About (3aS)-3,3-bis(3,5-dimethylphenyl)-1-(2-methoxyphenyl)-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaborole;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide

(3aS)-3,3-bis(3,5-dimethylphenyl)-1-(2-methoxyphenyl)-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaborole;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide (PubChem CID 135082747) has the molecular formula C30H33BF6N2O6S2 and a molecular weight of 706.54 g/mol. Its IUPAC name is (3aS)-3,3-bis(3,5-dimethylphenyl)-1-(2-methoxyphenyl)-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaborole;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide.

Molecular Properties

Compound Name(3aS)-3,3-bis(3,5-dimethylphenyl)-1-(2-methoxyphenyl)-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaborole;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide
PubChem CID135082747
Molecular FormulaC30H33BF6N2O6S2
Molecular Weight706.54 g/mol
Exact Mass706.18
IUPAC Name(3aS)-3,3-bis(3,5-dimethylphenyl)-1-(2-methoxyphenyl)-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaborole;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide
SMILESCOc1ccccc1B1OC(c2cc(C)cc(C)c2)(c2cc(C)cc(C)c2)[C@@H]2CCCN12.O=S(=O)(NS(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C28H32BNO2.C2HF6NO4S2/c1-19-13-20(2)16-23(15-19)28(24-17-21(3)14-22(4)18-24)27-11-8-12-30(27)29(32-28)25-9-6-7-10-26(25)31-5;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h6-7,9-10,13-18,27H,8,11-12H2,1-5H3;9H/t27-;/m0./s1
InChIKeyJPDCOINTRNFUTE-YCBFMBTMSA-N
XLogP5.34
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500706.54
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (3aS)-3,3-bis(3,5-dimethylphenyl)-1-(2-methoxyphenyl)-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaborole;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide 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)-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)-1-(2-methoxyphenyl)-3,3-diphenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaborole;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide
CID 135082743
(3aS)-1-(2-methoxyphenyl)-3,3-diphenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaborole;trifluoromethanesulfonic acid
CID 135082746
(3aS)-3,3-bis(3,5-dimethylphenyl)-1-(2-methoxyphenyl)-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaborole;trifluoromethanesulfonic acid
CID 135082751
(3aR)-1-(2-methylphenyl)-3,3-diphenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaborole;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide
CID 11671815
(3aS)-1-(2-fluorophenyl)-3,3-diphenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaborole;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide
CID 23584566
(3aS,7R)-7-methyl-1-(2-methylphenyl)-3,3-diphenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaborol-7-ium;bis(trifluoromethylsulfonyl)azanide
CID 25033766
(3aR,7R)-7-methyl-1-(2-methylphenyl)-3,3-diphenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaborol-7-ium;bis(trifluoromethylsulfonyl)azanide
CID 25033894
(3aS)-1,3,3-triphenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaborole;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide
CID 44254101
(3aS)-1-(2,4-dimethylphenyl)-3,3-diphenyl-4,5,6,7-tetrahydro-3aH-pyrrolo[1,2-c][1,3,2]oxazaborol-7-ium;bis(trifluoromethylsulfonyl)azanide
CID 72707686
1-(4-Methoxyphenyl)-3,3-diphenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaborole
CID 14814046
(3aS)-1-(4-methoxyphenyl)-3,3-diphenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaborole
CID 14814047

Frequently Asked Questions

What is the IUPAC name of (3aS)-3,3-bis(3,5-dimethylphenyl)-1-(2-methoxyphenyl)-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaborole;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide?
The IUPAC name of (3aS)-3,3-bis(3,5-dimethylphenyl)-1-(2-methoxyphenyl)-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaborole;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide (CID 135082747) is (3aS)-3,3-bis(3,5-dimethylphenyl)-1-(2-methoxyphenyl)-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaborole;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide.
What is the SMILES notation for (3aS)-3,3-bis(3,5-dimethylphenyl)-1-(2-methoxyphenyl)-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaborole;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide?
The canonical SMILES for (3aS)-3,3-bis(3,5-dimethylphenyl)-1-(2-methoxyphenyl)-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaborole;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide is COc1ccccc1B1OC(c2cc(C)cc(C)c2)(c2cc(C)cc(C)c2)[C@@H]2CCCN12.O=S(=O)(NS(=O)(=O)C(F)(F)F)C(F)(F)F.
What is the InChIKey of (3aS)-3,3-bis(3,5-dimethylphenyl)-1-(2-methoxyphenyl)-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaborole;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide?
The InChIKey is JPDCOINTRNFUTE-YCBFMBTMSA-N. The full InChI is InChI=1S/C28H32BNO2.C2HF6NO4S2/c1-19-13-20(2)16-23(15-19)28(24-17-21(3)14-22(4)18-24)27-11-8-12-30(27)29(32-28)25-9-6-7-10-26(25)31-5;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h6-7,9-10,13-18,27H,8,11-12H2,1-5H3;9H/t27-;/m0./s1.
What are the key properties of (3aS)-3,3-bis(3,5-dimethylphenyl)-1-(2-methoxyphenyl)-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaborole;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide?
(3aS)-3,3-bis(3,5-dimethylphenyl)-1-(2-methoxyphenyl)-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaborole;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide has a molecular weight of 706.54 g/mol, XLogP of 5.34, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS)-3,3-bis(3,5-dimethylphenyl)-1-(2-methoxyphenyl)-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaborole;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide is sourced from PubChem (CID 135082747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).