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

C25H26BNO — CID 72707687

IUPAC(3aS)-1-(2,4-dimethylphenyl)-3,3-diphenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaborole
SMILESCc1ccc(B2OC(c3ccccc3)(c3ccccc3)[C@@H]3CCCN23)c(C)c1
InChIInChI=1S/C25H26BNO/c1-19-15-16-23(20(2)18-19)26-27-17-9-14-24(27)25(28-26,21-10-5-3-6-11-21)22-12-7-4-8-13-22/h3-8,10-13,15-16,18,24H,9,14,17H2,1-2H3/t24-/m0/s1
InChIKeyFQJFDPANIWKBJA-DEOSSOPVSA-N
MW367.30 g/mol
LogP4.44
Rot. Bonds3

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

(3aS)-1-(2,4-dimethylphenyl)-3,3-diphenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaborole (PubChem CID 72707687) has the molecular formula C25H26BNO and a molecular weight of 367.30 g/mol. Its IUPAC name is (3aS)-1-(2,4-dimethylphenyl)-3,3-diphenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaborole.

Molecular Properties

Compound Name(3aS)-1-(2,4-dimethylphenyl)-3,3-diphenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaborole
PubChem CID72707687
Molecular FormulaC25H26BNO
Molecular Weight367.30 g/mol
Exact Mass367.21
IUPAC Name(3aS)-1-(2,4-dimethylphenyl)-3,3-diphenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaborole
SMILESCc1ccc(B2OC(c3ccccc3)(c3ccccc3)[C@@H]3CCCN23)c(C)c1
InChIInChI=1S/C25H26BNO/c1-19-15-16-23(20(2)18-19)26-27-17-9-14-24(27)25(28-26,21-10-5-3-6-11-21)22-12-7-4-8-13-22/h3-8,10-13,15-16,18,24H,9,14,17H2,1-2H3/t24-/m0/s1
InChIKeyFQJFDPANIWKBJA-DEOSSOPVSA-N
XLogP4.44
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.30
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3aR)-3,3-bis(3,5-dimethylphenyl)-1-(2-methylphenyl)-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaborole
CID 57467592
(3aS)-1-(2,6-dimethylphenyl)-3,3-diphenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaborole
CID 101174986
1-naphthalen-1-yl-3,3-diphenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaborole
CID 102449075
(3aS)-1-(4-tert-butylphenyl)-3,3-diphenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaborole
CID 11246432
tetrahydro-1-methyl-3,3-diphenyl-1H,3H-pyrrolo[1,2-c][1,3,2]oxazaborole borane
CID 18173722
(5S)-2-methyl-4,4-diphenyl-3-oxa-1-aza-2-borabicyclo[3.2.0]heptane
CID 54565321
CID 174164192
CID 174164192
(3aR)-1-methyl-3,3-diphenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaborole;(R)-(3,4-dimethoxyphenyl)-[3-(3,4-dimethoxyphenyl)phenyl]methanol;(3,4-dimethoxyphenyl)-[3-(3,4-dimethoxyphenyl)phenyl]methanone
CID 157404792
(3aR)-1-methyl-3,3,6-triphenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaborole
CID 68925330
(2,4-dimethylphenyl)-(1-phenylcyclopentyl)methanamine
CID 63418067
(3aR,7S)-7-methyl-1-(2-methylphenyl)-3,3-diphenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaborol-7-ium
CID 134941356
3-[(2Z,4Z)-hepta-2,4,6-trienyl]-1-methyl-3-phenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaborole
CID 143706828

Frequently Asked Questions

What is the IUPAC name of (3aS)-1-(2,4-dimethylphenyl)-3,3-diphenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaborole?
The IUPAC name of (3aS)-1-(2,4-dimethylphenyl)-3,3-diphenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaborole (CID 72707687) is (3aS)-1-(2,4-dimethylphenyl)-3,3-diphenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaborole.
What is the SMILES notation for (3aS)-1-(2,4-dimethylphenyl)-3,3-diphenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaborole?
The canonical SMILES for (3aS)-1-(2,4-dimethylphenyl)-3,3-diphenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaborole is Cc1ccc(B2OC(c3ccccc3)(c3ccccc3)[C@@H]3CCCN23)c(C)c1.
What is the InChIKey of (3aS)-1-(2,4-dimethylphenyl)-3,3-diphenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaborole?
The InChIKey is FQJFDPANIWKBJA-DEOSSOPVSA-N. The full InChI is InChI=1S/C25H26BNO/c1-19-15-16-23(20(2)18-19)26-27-17-9-14-24(27)25(28-26,21-10-5-3-6-11-21)22-12-7-4-8-13-22/h3-8,10-13,15-16,18,24H,9,14,17H2,1-2H3/t24-/m0/s1.
What are the key properties of (3aS)-1-(2,4-dimethylphenyl)-3,3-diphenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaborole?
(3aS)-1-(2,4-dimethylphenyl)-3,3-diphenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaborole has a molecular weight of 367.30 g/mol, XLogP of 4.44, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS)-1-(2,4-dimethylphenyl)-3,3-diphenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaborole is sourced from PubChem (CID 72707687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).