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

C24H24BNO2 — CID 14814047

IUPAC(3aS)-1-(4-methoxyphenyl)-3,3-diphenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaborole
SMILESCOc1ccc(B2OC(c3ccccc3)(c3ccccc3)[C@@H]3CCCN23)cc1
InChIInChI=1S/C24H24BNO2/c1-27-22-16-14-21(15-17-22)25-26-18-8-13-23(26)24(28-25,19-9-4-2-5-10-19)20-11-6-3-7-12-20/h2-7,9-12,14-17,23H,8,13,18H2,1H3/t23-/m0/s1
InChIKeyYNHSTUDFLARYQP-QHCPKHFHSA-N
MW369.27 g/mol
LogP3.83
Rot. Bonds4

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

(3aS)-1-(4-methoxyphenyl)-3,3-diphenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaborole (PubChem CID 14814047) has the molecular formula C24H24BNO2 and a molecular weight of 369.27 g/mol. Its IUPAC name is (3aS)-1-(4-methoxyphenyl)-3,3-diphenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaborole.

Molecular Properties

Compound Name(3aS)-1-(4-methoxyphenyl)-3,3-diphenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaborole
PubChem CID14814047
Molecular FormulaC24H24BNO2
Molecular Weight369.27 g/mol
Exact Mass369.19
IUPAC Name(3aS)-1-(4-methoxyphenyl)-3,3-diphenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaborole
SMILESCOc1ccc(B2OC(c3ccccc3)(c3ccccc3)[C@@H]3CCCN23)cc1
InChIInChI=1S/C24H24BNO2/c1-27-22-16-14-21(15-17-22)25-26-18-8-13-23(26)24(28-25,19-9-4-2-5-10-19)20-11-6-3-7-12-20/h2-7,9-12,14-17,23H,8,13,18H2,1H3/t23-/m0/s1
InChIKeyYNHSTUDFLARYQP-QHCPKHFHSA-N
XLogP3.83
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.27
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-(benzhydryloxymethyl)-1-[2-(4-methoxyphenyl)ethyl]pyrrolidine
CID 9952909
(3S,5S)-4-benzyl-3,5-bis(2-methoxyphenyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-4-ium chloride
CID 402114
(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
(3S,5S)-4-[(4-methoxyphenyl)methyl]-3,5-diphenyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-4-ium chloride
CID 402110
(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;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide
CID 135082747
(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
(2R)-2-(benzhydryloxymethyl)-1-[2-(4-methoxyphenyl)ethyl]pyrrolidine
CID 177646640
(4R,5R)-2-[(E)-2-(4-methoxyphenyl)ethenyl]-4-methyl-5-phenyl-3-propan-2-yl-1,3,2-oxazaborolidine
CID 21676704
(3S,7aS)-3-(4-methoxyphenyl)-1,1-diphenyl-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c][1,3]oxazole
CID 101258149

Frequently Asked Questions

What is the IUPAC name of (3aS)-1-(4-methoxyphenyl)-3,3-diphenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaborole?
The IUPAC name of (3aS)-1-(4-methoxyphenyl)-3,3-diphenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaborole (CID 14814047) is (3aS)-1-(4-methoxyphenyl)-3,3-diphenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaborole.
What is the SMILES notation for (3aS)-1-(4-methoxyphenyl)-3,3-diphenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaborole?
The canonical SMILES for (3aS)-1-(4-methoxyphenyl)-3,3-diphenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaborole is COc1ccc(B2OC(c3ccccc3)(c3ccccc3)[C@@H]3CCCN23)cc1.
What is the InChIKey of (3aS)-1-(4-methoxyphenyl)-3,3-diphenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaborole?
The InChIKey is YNHSTUDFLARYQP-QHCPKHFHSA-N. The full InChI is InChI=1S/C24H24BNO2/c1-27-22-16-14-21(15-17-22)25-26-18-8-13-23(26)24(28-25,19-9-4-2-5-10-19)20-11-6-3-7-12-20/h2-7,9-12,14-17,23H,8,13,18H2,1H3/t23-/m0/s1.
What are the key properties of (3aS)-1-(4-methoxyphenyl)-3,3-diphenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaborole?
(3aS)-1-(4-methoxyphenyl)-3,3-diphenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaborole has a molecular weight of 369.27 g/mol, XLogP of 3.83, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS)-1-(4-methoxyphenyl)-3,3-diphenyl-3a,4,5,6-tetrahydropyrrolo[1,2-c][1,3,2]oxazaborole is sourced from PubChem (CID 14814047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).