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

C24H24BNO — CID 68925330

IUPAC(3aR)-1-methyl-3,3,6-triphenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaborole
SMILESCB1OC(c2ccccc2)(c2ccccc2)[C@H]2CCC(c3ccccc3)N12
InChIInChI=1S/C24H24BNO/c1-25-26-22(19-11-5-2-6-12-19)17-18-23(26)24(27-25,20-13-7-3-8-14-20)21-15-9-4-10-16-21/h2-16,22-23H,17-18H2,1H3/t22?,23-/m1/s1
InChIKeyWNKCGHONSXWDAN-OZAIVSQSSA-N
MW353.27 g/mol
LogP5.28
Rot. Bonds3

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

(3aR)-1-methyl-3,3,6-triphenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaborole (PubChem CID 68925330) has the molecular formula C24H24BNO and a molecular weight of 353.27 g/mol. Its IUPAC name is (3aR)-1-methyl-3,3,6-triphenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaborole.

Molecular Properties

Compound Name(3aR)-1-methyl-3,3,6-triphenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaborole
PubChem CID68925330
Molecular FormulaC24H24BNO
Molecular Weight353.27 g/mol
Exact Mass353.20
IUPAC Name(3aR)-1-methyl-3,3,6-triphenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaborole
SMILESCB1OC(c2ccccc2)(c2ccccc2)[C@H]2CCC(c3ccccc3)N12
InChIInChI=1S/C24H24BNO/c1-25-26-22(19-11-5-2-6-12-19)17-18-23(26)24(27-25,20-13-7-3-8-14-20)21-15-9-4-10-16-21/h2-16,22-23H,17-18H2,1H3/t22?,23-/m1/s1
InChIKeyWNKCGHONSXWDAN-OZAIVSQSSA-N
XLogP5.28
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.27
LogP ≤ 55.28
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

(3aS)-1-methyl-3,3-diphenyl-hexahydropyrrolo(1,2-c)(1,3,2)oxazaborole
CID 2734713
(R)-2-Methyl-CBS-oxazaborolidine
CID 9838490
(1-Benzylpyrrolidin-2-yl)diphenylmethanol
CID 204392
(S)-(1-Benzylpyrrolidin-2-yl)diphenylmethanol
CID 1260655
(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)-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
(3aS)-1-(2,5-difluorophenyl)-5,5-difluoro-3,3-diphenyl-3a,4,6,7-tetrahydropyrrolo[1,2-c][1,3,2]oxazaborol-7-ium
CID 155937309
(3aR)-3,3-bis[3,5-bis(trifluoromethyl)phenyl]-1-(2-methylphenyl)-4,5,6,7-tetrahydro-3aH-pyrrolo[1,2-c][1,3,2]oxazaborol-7-ium
CID 164667243
(3aS)-3,3-bis(3,5-dimethylphenyl)-1-[2-(trifluoromethyl)phenyl]-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaborole;tribromoalumane
CID 176431530

Frequently Asked Questions

What is the IUPAC name of (3aR)-1-methyl-3,3,6-triphenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaborole?
The IUPAC name of (3aR)-1-methyl-3,3,6-triphenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaborole (CID 68925330) is (3aR)-1-methyl-3,3,6-triphenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaborole.
What is the SMILES notation for (3aR)-1-methyl-3,3,6-triphenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaborole?
The canonical SMILES for (3aR)-1-methyl-3,3,6-triphenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaborole is CB1OC(c2ccccc2)(c2ccccc2)[C@H]2CCC(c3ccccc3)N12.
What is the InChIKey of (3aR)-1-methyl-3,3,6-triphenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaborole?
The InChIKey is WNKCGHONSXWDAN-OZAIVSQSSA-N. The full InChI is InChI=1S/C24H24BNO/c1-25-26-22(19-11-5-2-6-12-19)17-18-23(26)24(27-25,20-13-7-3-8-14-20)21-15-9-4-10-16-21/h2-16,22-23H,17-18H2,1H3/t22?,23-/m1/s1.
What are the key properties of (3aR)-1-methyl-3,3,6-triphenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaborole?
(3aR)-1-methyl-3,3,6-triphenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaborole has a molecular weight of 353.27 g/mol, XLogP of 5.28, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR)-1-methyl-3,3,6-triphenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaborole is sourced from PubChem (CID 68925330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).