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146256-98-6 molecular structure
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1-tert-butyl 3-ethyl 4-oxopyrrolidine-1,3-dicarboxylate

ChemBase ID: 52627
Molecular Formular: C12H19NO5
Molecular Mass: 257.28296
Monoisotopic Mass: 257.12632271
SMILES and InChIs

SMILES:
N1(CC(=O)C(C1)C(=O)OCC)C(=O)OC(C)(C)C
Canonical SMILES:
CCOC(=O)C1CN(CC1=O)C(=O)OC(C)(C)C
InChI:
InChI=1S/C12H19NO5/c1-5-17-10(15)8-6-13(7-9(8)14)11(16)18-12(2,3)4/h8H,5-7H2,1-4H3
InChIKey:
CWRFSVAKVCSOPI-UHFFFAOYSA-N

Cite this record

CBID:52627 http://www.chembase.cn/molecule-52627.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-tert-butyl 3-ethyl 4-oxopyrrolidine-1,3-dicarboxylate
IUPAC Traditional name
1-tert-butyl 3-ethyl 4-oxopyrrolidine-1,3-dicarboxylate
Synonyms
1,3-Pyrrolidinedicarboxylic acid 4-oxo-1-(1,1-dimethylethyl) 3-ethyl ester
Ethyl N-Boc-4-oxopyrrolidine-3-carboxylate
1-tert-butyl 3-ethyl 4-oxopyrrolidine-1,3-dicarboxylate
CAS Number
146256-98-6
MDL Number
MFCD06656201
PubChem SID
162057390
PubChem CID
10868942

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.647201  H Acceptors
H Donor LogD (pH = 5.5) 1.0736156 
LogD (pH = 7.4) 1.0712285  Log P 1.0736461 
Molar Refractivity 63.2739 cm3 Polarizability 24.95856 Å3
Polar Surface Area 72.91 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
95% expand Show data source
95+% expand Show data source
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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