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196394-48-6 molecular structure
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1-tert-butyl 2-methyl (2S,4S)-4-methyl-5-oxopyrrolidine-1,2-dicarboxylate

ChemBase ID: 173439
Molecular Formular: C12H19NO5
Molecular Mass: 257.28296
Monoisotopic Mass: 257.12632271
SMILES and InChIs

SMILES:
C1[C@@H](C(=O)N([C@@H]1C(=O)OC)C(=O)OC(C)(C)C)C
Canonical SMILES:
COC(=O)[C@@H]1C[C@@H](C(=O)N1C(=O)OC(C)(C)C)C
InChI:
InChI=1S/C12H19NO5/c1-7-6-8(10(15)17-5)13(9(7)14)11(16)18-12(2,3)4/h7-8H,6H2,1-5H3/t7-,8-/m0/s1
InChIKey:
YTLCHNBFNGFDSD-YUMQZZPRSA-N

Cite this record

CBID:173439 http://www.chembase.cn/molecule-173439.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-tert-butyl 2-methyl (2S,4S)-4-methyl-5-oxopyrrolidine-1,2-dicarboxylate
IUPAC Traditional name
1-tert-butyl 2-methyl (2S,4S)-4-methyl-5-oxopyrrolidine-1,2-dicarboxylate
Synonyms
(2S-cis)-1,2-Pyrrolidinedicarboxylic Acid 4-Methyl-5-oxo-1-(1,1-dimethylethyl) 2-Methyl Ester
Methyl (2S,4S)-1-(tert-butoxycarbonyl)-4-methylpyroglutamate
CAS Number
196394-48-6
PubChem SID
164229349
PubChem CID
10967129

DATA SOURCES

DATA SOURCES

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Data Source Data ID
TRC M294428 external link Add to cart
PubChem 10967129 external link
Data Source Data ID Price
TRC
M294428 external link Add to cart Please log in.
Data Source Data ID
PubChem 10967129 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.4610697  LogD (pH = 7.4) 1.4610697 
Log P 1.4610697  Molar Refractivity 62.4265 cm3
Polarizability 24.95856 Å3 Polar Surface Area 72.91 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Dichloromethane expand Show data source
Ethyl Acetate expand Show data source
Methanol expand Show data source
Apperance
Light Yellow Oil expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
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DETAILS

DETAILS

REFERENCES

REFERENCES

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  • • Todeschi, N., et al.: Bioorg. Med. Chem., 5, 335 (1997)
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PATENTS

PATENTS

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INTERNET

INTERNET

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