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390766-89-9 molecular structure
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(2R,5R)-5-benzyl-2-tert-butyl-3-methylimidazolidin-4-one

ChemBase ID: 140989
Molecular Formular: C15H22N2O
Molecular Mass: 246.34798
Monoisotopic Mass: 246.17321333
SMILES and InChIs

SMILES:
CC(C)(C)[C@@H]1N[C@@H](C(=O)N1C)Cc1ccccc1
Canonical SMILES:
CN1C(=O)[C@H](N[C@H]1C(C)(C)C)Cc1ccccc1
InChI:
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

Cite this record

CBID:140989 http://www.chembase.cn/molecule-140989.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2R,5R)-5-benzyl-2-tert-butyl-3-methylimidazolidin-4-one
IUPAC Traditional name
(2R,5R)-5-benzyl-2-tert-butyl-3-methylimidazolidin-4-one
Synonyms
(2R,5R)-2-tert-Butyl-3-methyl-5-phenylmethyl-4-imidazolidinone
(2R,5R)-(+)-2-tert-Butyl-3-methyl-5-benzyl-4-imidazolidinone
(2R,5R)-2-叔丁基-3-甲基-5-苯基甲基-4-咪唑烷酮
(2R,5R)-(+)-2-叔丁基-3-甲基-5-苄基-4-咪唑烷酮
CAS Number
390766-89-9
MDL Number
MFCD08276842
PubChem SID
162235225
24884184
PubChem CID
11230366

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
663093 external link Add to cart Please log in.
Data Source Data ID
PubChem 11230366 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.6448283  LogD (pH = 7.4) 2.9222791 
Log P 2.927262  Molar Refractivity 72.4174 cm3
Polarizability 28.91899 Å3 Polar Surface Area 32.34 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
93-100 °C expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Purity
97% expand Show data source
Empirical Formula (Hill Notation)
C15H22N2O expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 663093 external link
Application
Used in the 1,4-addition of electron-rich benzenes to unsaturated aldehydes, and the asymmetric hydride reduction of α,β-unsaturated aldehydes.1,2
Packaging
1 g in glass bottle
500 mg in glass bottle
Legal Information
U.S. Pat. 6,369,243 and related patents apply. For research purposes only.
Protocols & Applications
Metal-free Asymmetric Catalysis using Macmillan Imidazolidinone Organocatalysts

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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