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88109-06-2 molecular structure
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(3S)-3-[(triphenylmethyl)amino]oxetan-2-one

ChemBase ID: 152480
Molecular Formular: C22H19NO2
Molecular Mass: 329.39176
Monoisotopic Mass: 329.14157885
SMILES and InChIs

SMILES:
c1ccc(cc1)C(c1ccccc1)(c1ccccc1)N[C@H]1COC1=O
Canonical SMILES:
O=C1OC[C@@H]1NC(c1ccccc1)(c1ccccc1)c1ccccc1
InChI:
InChI=1S/C22H19NO2/c24-21-20(16-25-21)23-22(17-10-4-1-5-11-17,18-12-6-2-7-13-18)19-14-8-3-9-15-19/h1-15,20,23H,16H2/t20-/m0/s1
InChIKey:
WKOYUOGPQDPOFV-FQEVSTJZSA-N

Cite this record

CBID:152480 http://www.chembase.cn/molecule-152480.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(3S)-3-[(triphenylmethyl)amino]oxetan-2-one
IUPAC Traditional name
(3S)-3-[(triphenylmethyl)amino]oxetan-2-one
Synonyms
(S)-3-(Tritylamino)-2-oxetanone
N-Trityl-L-serine lactone
(S)-3-(三苯甲基氨基)-2-氧杂环丁烷酮
N-三苯甲基-L-丝氨酸内酯
CAS Number
88109-06-2
MDL Number
MFCD00270148
Beilstein Number
40996
PubChem SID
24889894
162246625
PubChem CID
10892835

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
93470 external link Add to cart Please log in.
Data Source Data ID
PubChem 10892835 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 4.6235247  LogD (pH = 7.4) 4.628324 
Log P 4.6283855  Molar Refractivity 98.3736 cm3
Polarizability 38.472515 Å3 Polar Surface Area 38.33 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
191-196 °C (dec.) expand Show data source
Optical Rotation
[α]20/D -71±2°, c = 0.5% in chloroform 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
≥98.0% (sum of enantiomers, TLC) expand Show data source
Empirical Formula (Hill Notation)
C22H19NO2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 93470 external link
Other Notes
Chiral building block for preparing unnatural amino acids with nucleophiles1
Packaging
1 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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