(4S,5R)-3,4-dimethyl-2,5-diphenyl-1,3,2-oxazaborolidine

C16H18BNO — CID 13486073

IUPAC(4S,5R)-3,4-dimethyl-2,5-diphenyl-1,3,2-oxazaborolidine
SMILESC[C@H]1[C@@H](c2ccccc2)OB(c2ccccc2)N1C
InChIInChI=1S/C16H18BNO/c1-13-16(14-9-5-3-6-10-14)19-17(18(13)2)15-11-7-4-8-12-15/h3-13,16H,1-2H3/t13-,16-/m0/s1
InChIKeyRHEOVNWEAAUANC-BBRMVZONSA-N
MW251.14 g/mol
LogP2.47
Rot. Bonds2

About (4S,5R)-3,4-dimethyl-2,5-diphenyl-1,3,2-oxazaborolidine

(4S,5R)-3,4-dimethyl-2,5-diphenyl-1,3,2-oxazaborolidine (PubChem CID 13486073) has the molecular formula C16H18BNO and a molecular weight of 251.14 g/mol. Its IUPAC name is (4S,5R)-3,4-dimethyl-2,5-diphenyl-1,3,2-oxazaborolidine.

Molecular Properties

Compound Name(4S,5R)-3,4-dimethyl-2,5-diphenyl-1,3,2-oxazaborolidine
PubChem CID13486073
Molecular FormulaC16H18BNO
Molecular Weight251.14 g/mol
Exact Mass251.15
IUPAC Name(4S,5R)-3,4-dimethyl-2,5-diphenyl-1,3,2-oxazaborolidine
SMILESC[C@H]1[C@@H](c2ccccc2)OB(c2ccccc2)N1C
InChIInChI=1S/C16H18BNO/c1-13-16(14-9-5-3-6-10-14)19-17(18(13)2)15-11-7-4-8-12-15/h3-13,16H,1-2H3/t13-,16-/m0/s1
InChIKeyRHEOVNWEAAUANC-BBRMVZONSA-N
XLogP2.47
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.14
LogP ≤ 52.47
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 (4S,5R)-3,4-dimethyl-2,5-diphenyl-1,3,2-oxazaborolidine?
The IUPAC name of (4S,5R)-3,4-dimethyl-2,5-diphenyl-1,3,2-oxazaborolidine (CID 13486073) is (4S,5R)-3,4-dimethyl-2,5-diphenyl-1,3,2-oxazaborolidine.
What is the SMILES notation for (4S,5R)-3,4-dimethyl-2,5-diphenyl-1,3,2-oxazaborolidine?
The canonical SMILES for (4S,5R)-3,4-dimethyl-2,5-diphenyl-1,3,2-oxazaborolidine is C[C@H]1[C@@H](c2ccccc2)OB(c2ccccc2)N1C.
What is the InChIKey of (4S,5R)-3,4-dimethyl-2,5-diphenyl-1,3,2-oxazaborolidine?
The InChIKey is RHEOVNWEAAUANC-BBRMVZONSA-N. The full InChI is InChI=1S/C16H18BNO/c1-13-16(14-9-5-3-6-10-14)19-17(18(13)2)15-11-7-4-8-12-15/h3-13,16H,1-2H3/t13-,16-/m0/s1.
What are the key properties of (4S,5R)-3,4-dimethyl-2,5-diphenyl-1,3,2-oxazaborolidine?
(4S,5R)-3,4-dimethyl-2,5-diphenyl-1,3,2-oxazaborolidine has a molecular weight of 251.14 g/mol, XLogP of 2.47, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-3,4-dimethyl-2,5-diphenyl-1,3,2-oxazaborolidine is sourced from PubChem (CID 13486073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).