(4S)-2-methyl-4,5,5-triphenyl-1,3,2-oxazaborolidine

C21H20BNO — CID 11077861

IUPAC(4S)-2-methyl-4,5,5-triphenyl-1,3,2-oxazaborolidine
SMILESCB1N[C@@H](c2ccccc2)C(c2ccccc2)(c2ccccc2)O1
InChIInChI=1S/C21H20BNO/c1-22-23-20(17-11-5-2-6-12-17)21(24-22,18-13-7-3-8-14-18)19-15-9-4-10-16-19/h2-16,20,23H,1H3/t20-/m0/s1
InChIKeyLDLRZFBSMOWZOS-FQEVSTJZSA-N
MW313.21 g/mol
LogP4.41
Rot. Bonds3

About (4S)-2-methyl-4,5,5-triphenyl-1,3,2-oxazaborolidine

(4S)-2-methyl-4,5,5-triphenyl-1,3,2-oxazaborolidine (PubChem CID 11077861) has the molecular formula C21H20BNO and a molecular weight of 313.21 g/mol. Its IUPAC name is (4S)-2-methyl-4,5,5-triphenyl-1,3,2-oxazaborolidine.

Molecular Properties

Compound Name(4S)-2-methyl-4,5,5-triphenyl-1,3,2-oxazaborolidine
PubChem CID11077861
Molecular FormulaC21H20BNO
Molecular Weight313.21 g/mol
Exact Mass313.16
IUPAC Name(4S)-2-methyl-4,5,5-triphenyl-1,3,2-oxazaborolidine
SMILESCB1N[C@@H](c2ccccc2)C(c2ccccc2)(c2ccccc2)O1
InChIInChI=1S/C21H20BNO/c1-22-23-20(17-11-5-2-6-12-17)21(24-22,18-13-7-3-8-14-18)19-15-9-4-10-16-19/h2-16,20,23H,1H3/t20-/m0/s1
InChIKeyLDLRZFBSMOWZOS-FQEVSTJZSA-N
XLogP4.41
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.21
LogP ≤ 54.41
H-Bond Donors ≤ 51
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)-2-methyl-4,5,5-triphenyl-1,3,2-oxazaborolidine?
The IUPAC name of (4S)-2-methyl-4,5,5-triphenyl-1,3,2-oxazaborolidine (CID 11077861) is (4S)-2-methyl-4,5,5-triphenyl-1,3,2-oxazaborolidine.
What is the SMILES notation for (4S)-2-methyl-4,5,5-triphenyl-1,3,2-oxazaborolidine?
The canonical SMILES for (4S)-2-methyl-4,5,5-triphenyl-1,3,2-oxazaborolidine is CB1N[C@@H](c2ccccc2)C(c2ccccc2)(c2ccccc2)O1.
What is the InChIKey of (4S)-2-methyl-4,5,5-triphenyl-1,3,2-oxazaborolidine?
The InChIKey is LDLRZFBSMOWZOS-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H20BNO/c1-22-23-20(17-11-5-2-6-12-17)21(24-22,18-13-7-3-8-14-18)19-15-9-4-10-16-19/h2-16,20,23H,1H3/t20-/m0/s1.
What are the key properties of (4S)-2-methyl-4,5,5-triphenyl-1,3,2-oxazaborolidine?
(4S)-2-methyl-4,5,5-triphenyl-1,3,2-oxazaborolidine has a molecular weight of 313.21 g/mol, XLogP of 4.41, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2-methyl-4,5,5-triphenyl-1,3,2-oxazaborolidine is sourced from PubChem (CID 11077861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).