Home > Compound List > Compound details
112741-49-8 molecular structure
click picture or here to close

tert-butyl (2S,3R)-6-oxo-2,3-diphenylmorpholine-4-carboxylate

ChemBase ID: 67276
Molecular Formular: C21H23NO4
Molecular Mass: 353.41162
Monoisotopic Mass: 353.16270822
SMILES and InChIs

SMILES:
N1([C@@H]([C@@H](OC(=O)C1)c1ccccc1)c1ccccc1)C(=O)OC(C)(C)C
Canonical SMILES:
O=C1CN(C(=O)OC(C)(C)C)[C@@H]([C@@H](O1)c1ccccc1)c1ccccc1
InChI:
InChI=1S/C21H23NO4/c1-21(2,3)26-20(24)22-14-17(23)25-19(16-12-8-5-9-13-16)18(22)15-10-6-4-7-11-15/h4-13,18-19H,14H2,1-3H3/t18-,19+/m1/s1
InChIKey:
MRUKRSQUUNYOFK-MOPGFXCFSA-N

Cite this record

CBID:67276 http://www.chembase.cn/molecule-67276.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
tert-butyl (2S,3R)-6-oxo-2,3-diphenylmorpholine-4-carboxylate
IUPAC Traditional name
tert-butyl (2S,3R)-6-oxo-2,3-diphenylmorpholine-4-carboxylate
Synonyms
(2S,3R)-tert-Butyl 6-oxo-2,3-diphenylmorpholine-4-carboxylate
(5R,6S)-(-)-4-Boc-5,6-diphenyl-2-morpholinone
tert-Butyl (2R,3S)-(-)-6-oxo-2,3-diphenylmorpholine-4-carboxylate
(2R,3S)-(-)-4-Boc-6-oxo-2,3-diphenylmorpholine
tert-Butyl (2S,3R)-(+)-6-oxo-2,3-diphenyl-4-morpholinecarboxylate
(2S,3R)-(+)-N-Boc-6-oxo-2,3-diphenylmorpholine
N-Boc-(2S,3R)-(+)-6-oxo-2,3-diphenyl-4-morpholinecarboxylate
(2S,3R)-(+)-6-氧代-2,3-二苯基-4-吗啉羧酸叔丁酯
(2S,3R)-(+)-N-Boc-6-氧代-2,3-二苯基吗啉
CAS Number
112741-49-8
112741-50-1
MDL Number
MFCD00074955
MFCD00074953
PubChem SID
24860000
162033012
PubChem CID
981225

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 4.1111474  LogD (pH = 7.4) 4.1111474 
Log P 4.1111474  Molar Refractivity 97.1388 cm3
Polarizability 38.424725 Å3 Polar Surface Area 55.84 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
206 °C (dec.)(lit.) expand Show data source
206°C dec. expand Show data source
Optical Rotation
[α]20/D +86°, c = 5.5 in methylene chloride expand Show data source
-87 (c=5.5 in methylene chloride) expand Show data source
Storage Warning
IRRITANT expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37/39 expand Show data source
26-37-60 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
P261-P305+P351+P338-P302+P352-P321-P405-P501 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Storage Temperature
2-8°C expand Show data source
Purity
95+% expand Show data source
98% expand Show data source
99% expand Show data source
Optical Purity
ee: 99% (HPLC) expand Show data source
Empirical Formula (Hill Notation)
C21H23NO4 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 331813 external link
Packaging
1, 5 g in glass bottle

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle