(3aS)-3,3-diphenyl-1-(2-propan-2-ylphenyl)-4,5,6,7-tetrahydro-3aH-pyrrolo[1,2-c][1,3,2]oxazaborol-7-ium

C26H29BNO+ — CID 101358448

IUPAC(3aS)-3,3-diphenyl-1-(2-propan-2-ylphenyl)-4,5,6,7-tetrahydro-3aH-pyrrolo[1,2-c][1,3,2]oxazaborol-7-ium
SMILESCC(C)c1ccccc1B1OC(c2ccccc2)(c2ccccc2)[C@@H]2CCC[NH+]12
InChIInChI=1S/C26H28BNO/c1-20(2)23-16-9-10-17-24(23)27-28-19-11-18-25(28)26(29-27,21-12-5-3-6-13-21)22-14-7-4-8-15-22/h3-10,12-17,20,25H,11,18-19H2,1-2H3/p+1/t25-/m0/s1
InChIKeyVHDYISWVSKHVRT-VWLOTQADSA-O
MW382.34 g/mol
LogP3.53
Rot. Bonds4

About (3aS)-3,3-diphenyl-1-(2-propan-2-ylphenyl)-4,5,6,7-tetrahydro-3aH-pyrrolo[1,2-c][1,3,2]oxazaborol-7-ium

(3aS)-3,3-diphenyl-1-(2-propan-2-ylphenyl)-4,5,6,7-tetrahydro-3aH-pyrrolo[1,2-c][1,3,2]oxazaborol-7-ium (PubChem CID 101358448) has the molecular formula C26H29BNO+ and a molecular weight of 382.34 g/mol. Its IUPAC name is (3aS)-3,3-diphenyl-1-(2-propan-2-ylphenyl)-4,5,6,7-tetrahydro-3aH-pyrrolo[1,2-c][1,3,2]oxazaborol-7-ium.

Molecular Properties

Compound Name(3aS)-3,3-diphenyl-1-(2-propan-2-ylphenyl)-4,5,6,7-tetrahydro-3aH-pyrrolo[1,2-c][1,3,2]oxazaborol-7-ium
PubChem CID101358448
Molecular FormulaC26H29BNO+
Molecular Weight382.34 g/mol
Exact Mass382.23
IUPAC Name(3aS)-3,3-diphenyl-1-(2-propan-2-ylphenyl)-4,5,6,7-tetrahydro-3aH-pyrrolo[1,2-c][1,3,2]oxazaborol-7-ium
SMILESCC(C)c1ccccc1B1OC(c2ccccc2)(c2ccccc2)[C@@H]2CCC[NH+]12
InChIInChI=1S/C26H28BNO/c1-20(2)23-16-9-10-17-24(23)27-28-19-11-18-25(28)26(29-27,21-12-5-3-6-13-21)22-14-7-4-8-15-22/h3-10,12-17,20,25H,11,18-19H2,1-2H3/p+1/t25-/m0/s1
InChIKeyVHDYISWVSKHVRT-VWLOTQADSA-O
XLogP3.53
TPSA13.67 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.34
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (3aS)-3,3-diphenyl-1-(2-propan-2-ylphenyl)-4,5,6,7-tetrahydro-3aH-pyrrolo[1,2-c][1,3,2]oxazaborol-7-ium with MolForge

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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
(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 (3aS)-3,3-diphenyl-1-(2-propan-2-ylphenyl)-4,5,6,7-tetrahydro-3aH-pyrrolo[1,2-c][1,3,2]oxazaborol-7-ium?
The IUPAC name of (3aS)-3,3-diphenyl-1-(2-propan-2-ylphenyl)-4,5,6,7-tetrahydro-3aH-pyrrolo[1,2-c][1,3,2]oxazaborol-7-ium (CID 101358448) is (3aS)-3,3-diphenyl-1-(2-propan-2-ylphenyl)-4,5,6,7-tetrahydro-3aH-pyrrolo[1,2-c][1,3,2]oxazaborol-7-ium.
What is the SMILES notation for (3aS)-3,3-diphenyl-1-(2-propan-2-ylphenyl)-4,5,6,7-tetrahydro-3aH-pyrrolo[1,2-c][1,3,2]oxazaborol-7-ium?
The canonical SMILES for (3aS)-3,3-diphenyl-1-(2-propan-2-ylphenyl)-4,5,6,7-tetrahydro-3aH-pyrrolo[1,2-c][1,3,2]oxazaborol-7-ium is CC(C)c1ccccc1B1OC(c2ccccc2)(c2ccccc2)[C@@H]2CCC[NH+]12.
What is the InChIKey of (3aS)-3,3-diphenyl-1-(2-propan-2-ylphenyl)-4,5,6,7-tetrahydro-3aH-pyrrolo[1,2-c][1,3,2]oxazaborol-7-ium?
The InChIKey is VHDYISWVSKHVRT-VWLOTQADSA-O. The full InChI is InChI=1S/C26H28BNO/c1-20(2)23-16-9-10-17-24(23)27-28-19-11-18-25(28)26(29-27,21-12-5-3-6-13-21)22-14-7-4-8-15-22/h3-10,12-17,20,25H,11,18-19H2,1-2H3/p+1/t25-/m0/s1.
What are the key properties of (3aS)-3,3-diphenyl-1-(2-propan-2-ylphenyl)-4,5,6,7-tetrahydro-3aH-pyrrolo[1,2-c][1,3,2]oxazaborol-7-ium?
(3aS)-3,3-diphenyl-1-(2-propan-2-ylphenyl)-4,5,6,7-tetrahydro-3aH-pyrrolo[1,2-c][1,3,2]oxazaborol-7-ium has a molecular weight of 382.34 g/mol, XLogP of 3.53, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS)-3,3-diphenyl-1-(2-propan-2-ylphenyl)-4,5,6,7-tetrahydro-3aH-pyrrolo[1,2-c][1,3,2]oxazaborol-7-ium is sourced from PubChem (CID 101358448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).