(2R,5R)-5-Benzyl-2-tert-butyl-3-methylimidazolidin-4-one
Basic information
- CAS
390766-89-9- Standard SMILES
CN1C(=O)[C@@H](Cc2ccccc2)N[C@H]1C(C)(C)C- InChIKey
SKHPYKHVYFTIOI-TZMCWYRMSA-N- Molecular formula
- C15H22N2O
- Average molar mass
- 246.35 g/mol
- Monoisotopic mass
- 246.17321333
Names & identifiers
- Preferred name
- (2R,5R)-5-Benzyl-2-tert-butyl-3-methylimidazolidin-4-one
- IUPAC
- (2R,5R)-5-benzyl-2-tert-butyl-3-methylimidazolidin-4-one
- English name
- (2R,5R)-(+)-2-tert-Butyl-3-methyl-5-benzyl-4-imidazolidinone
- Molecular formula
- C15H22N2O
- Molecular weight
- 246.35
Names & synonyms
390766-89-9(2R,5R)-5-benzyl-2-tert-butyl-3-methylimidazolidin-4-oneDTXSID40459492RefChem:206823DTXCID90410311(2R,5R)-(+)-2-tert-Butyl-3-methyl-5-benzyl-4-imidazolidinone(2R,5R)-5-Benzyl-2-(tert-butyl)-3-methylimidazolidin-4-oneMFCD08276842SCHEMBL10326381Rel-(2R,5R)-5-benzyl-2-(tert-butyl)-3-methylimidazolidin-4-one4-Imidazolidinone,2-(1,1-dimethylethyl)-3-methyl-5-(phenylmethyl)-, (2R,5R)-AKOS030549194
Show more names
MacMillan catalystMACMILLAN ORGANOCATALYST(TM) RR246(2R,5R)-2-TERT-BUTYL-3-METHYL-5-BENZYL-&(2R,5R)-2-T-BUTYL-3-METHYL-5-PHENYLMETHYL-4-IMIDAZOLIDINONE(2R,5R)-(+)-5-Benzyl-2-tert-butyl-3-methyl-4-imidazolidinone(2R,5R)-2-TERT-BUTYL-3-METHYL-5-PHENYLMETHYL-4-IMIDAZOLIDINONE(2R,5R)-(+)-2-tert-Butyl-3-Methyl-5-benzyl-4-iMidazolidinone 97%(2R,5R)-2-(1,1-Dimethylethyl)-3-methyl-5-(phenylmethyl)-4-imidazolidinone
415678-34-1B4137A1-06807(2R,5R)-(+)-2-tert-Butyl-3-methyl-5-benzyl-4-imidazolidinone, 97%AS-73364SY234268DB-257592CS-0162364
Database identifiers
- CAS
390766-89-9- PubChem CID
- 11230366
- DTXSID
DTXSID40459492- Nikkaji
- J2.047.801B
Properties
Computed structural properties
- XLogP
- 3
- Topological polar surface area
- 32.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 3
- Heavy atoms
- 18
- Formal charge
- 0
- Complexity
- 302
Physicochemical properties
- Melting point
- 93 · 93-100°C
- Boiling point
- 378 · 378.0±35.0 °C(Predicted)
- Density
- 1.04 · 1.040±0.06 g/cm3(Predicted)
- storage temp.
- Inert atmosphere,Room Temperature
- form
- powder to crystal
- pka
- 5.59 · 5.59±0.60(Predicted)
- color
- White to Light yellow
- InChI
- 1S/C15H22N2O/c1-15(2,3)14-16-12(13(18)17(14)4)10-11-8-6-5-7-9-11/h5-9,12,14,16H,10H2,1-4H3/t12-,14-/m1/s1
- InChIKey
- SKHPYKHVYFTIOI-TZMCWYRMSA-N
- SMILES
- CN1[C@@H](N[C@H](Cc2ccccc2)C1=O)C(C)(C)C
- UNSPSC Code
- 12352005 · 12352005
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- PPE
- Eyeshields, Gloves, type N95 (US)
- wgk
- 3
- hs_code
- 2933.29.9000
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Storage Class
- 13 - Non Combustible Solids
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P261-P302+P352-P304+P340-P305+P351+P338
Chemistry & industry
Applications
UsesUsed in the 1,4-addition of electron-rich benzenes to unsaturated aldehydes, and the asymmetric hydride reduction of α,β-unsaturated aldehydes.
General Description(2R,5R)-(+)-2-tert-Butyl-3-methyl-5-benzyl-4-imidazolidinone is a chiral imidazolidinone organocatalyst, developed by MacMillan and co-workers.
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