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

C27H30BNO — CID 11246432

IUPAC(3aS)-1-(4-tert-butylphenyl)-3,3-diphenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaborole
SMILESCC(C)(C)c1ccc(B2OC(c3ccccc3)(c3ccccc3)[C@@H]3CCCN23)cc1
InChIInChI=1S/C27H30BNO/c1-26(2,3)21-16-18-24(19-17-21)28-29-20-10-15-25(29)27(30-28,22-11-6-4-7-12-22)23-13-8-5-9-14-23/h4-9,11-14,16-19,25H,10,15,20H2,1-3H3/t25-/m0/s1
InChIKeyCQPNTKIDUAWHNR-VWLOTQADSA-N
MW395.36 g/mol
LogP5.12
Rot. Bonds3

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

(3aS)-1-(4-tert-butylphenyl)-3,3-diphenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaborole (PubChem CID 11246432) has the molecular formula C27H30BNO and a molecular weight of 395.36 g/mol. Its IUPAC name is (3aS)-1-(4-tert-butylphenyl)-3,3-diphenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaborole.

Molecular Properties

Compound Name(3aS)-1-(4-tert-butylphenyl)-3,3-diphenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaborole
PubChem CID11246432
Molecular FormulaC27H30BNO
Molecular Weight395.36 g/mol
Exact Mass395.24
IUPAC Name(3aS)-1-(4-tert-butylphenyl)-3,3-diphenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaborole
SMILESCC(C)(C)c1ccc(B2OC(c3ccccc3)(c3ccccc3)[C@@H]3CCCN23)cc1
InChIInChI=1S/C27H30BNO/c1-26(2,3)21-16-18-24(19-17-21)28-29-20-10-15-25(29)27(30-28,22-11-6-4-7-12-22)23-13-8-5-9-14-23/h4-9,11-14,16-19,25H,10,15,20H2,1-3H3/t25-/m0/s1
InChIKeyCQPNTKIDUAWHNR-VWLOTQADSA-N
XLogP5.12
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.36
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3aS)-1-(4-tert-butylphenyl)-3,3-diphenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaborole?
The IUPAC name of (3aS)-1-(4-tert-butylphenyl)-3,3-diphenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaborole (CID 11246432) is (3aS)-1-(4-tert-butylphenyl)-3,3-diphenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaborole.
What is the SMILES notation for (3aS)-1-(4-tert-butylphenyl)-3,3-diphenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaborole?
The canonical SMILES for (3aS)-1-(4-tert-butylphenyl)-3,3-diphenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaborole is CC(C)(C)c1ccc(B2OC(c3ccccc3)(c3ccccc3)[C@@H]3CCCN23)cc1.
What is the InChIKey of (3aS)-1-(4-tert-butylphenyl)-3,3-diphenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaborole?
The InChIKey is CQPNTKIDUAWHNR-VWLOTQADSA-N. The full InChI is InChI=1S/C27H30BNO/c1-26(2,3)21-16-18-24(19-17-21)28-29-20-10-15-25(29)27(30-28,22-11-6-4-7-12-22)23-13-8-5-9-14-23/h4-9,11-14,16-19,25H,10,15,20H2,1-3H3/t25-/m0/s1.
What are the key properties of (3aS)-1-(4-tert-butylphenyl)-3,3-diphenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaborole?
(3aS)-1-(4-tert-butylphenyl)-3,3-diphenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaborole has a molecular weight of 395.36 g/mol, XLogP of 5.12, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS)-1-(4-tert-butylphenyl)-3,3-diphenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaborole is sourced from PubChem (CID 11246432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).