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35418-16-7 molecular structure
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tert-butyl (2S)-5-oxopyrrolidine-2-carboxylate

ChemBase ID: 68740
Molecular Formular: C9H15NO3
Molecular Mass: 185.2203
Monoisotopic Mass: 185.10519335
SMILES and InChIs

SMILES:
N1C(=O)CC[C@H]1C(=O)OC(C)(C)C
Canonical SMILES:
O=C([C@@H]1CCC(=O)N1)OC(C)(C)C
InChI:
InChI=1S/C9H15NO3/c1-9(2,3)13-8(12)6-4-5-7(11)10-6/h6H,4-5H2,1-3H3,(H,10,11)/t6-/m0/s1
InChIKey:
QXGSPAGZWRTTOT-LURJTMIESA-N

Cite this record

CBID:68740 http://www.chembase.cn/molecule-68740.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
tert-butyl (2S)-5-oxopyrrolidine-2-carboxylate
IUPAC Traditional name
tert-butyl (2S)-5-oxopyrrolidine-2-carboxylate
Synonyms
(S)-2-Pyrrolidone-5-carboxylic acid t-butyl ester
tert-Butyl (S)-5-oxo-2-pyrrolidinecarboxylate
tert-Butyl 5-oxo-L-prolinate
tert-Butyl L-pyroglutamate
tert-Butyl (S)-2-pyrrolidone-5-carboxylate
(S)-tert-Butyl 5-oxopyrrolidine-2-carboxylate
CAS Number
35418-16-7
EC Number
252-555-5
MDL Number
MFCD06659481
Beilstein Number
3590226
PubChem SID
162034470
PubChem CID
10888648

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 10888648 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.31689  H Acceptors
H Donor LogD (pH = 5.5) 0.3101834 
LogD (pH = 7.4) 0.31013742  Log P 0.310184 
Molar Refractivity 46.6625 cm3 Polarizability 18.603695 Å3
Polar Surface Area 55.4 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
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
36/38 expand Show data source
Safety Statements
26 expand Show data source
TSCA Listed
false expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319 expand Show data source
GHS Precautionary statements
P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
≥98% (GC) expand Show data source
95+% expand Show data source
Empirical Formula (Hill Notation)
C9H15NO3 expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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