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160347-90-0 molecular structure
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(2R)-1-[(tert-butoxy)carbonyl]-5-oxopyrrolidine-2-carboxylic acid

ChemBase ID: 142704
Molecular Formular: C10H15NO5
Molecular Mass: 229.2298
Monoisotopic Mass: 229.09502259
SMILES and InChIs

SMILES:
CC(C)(C)OC(=O)N1[C@H](CCC1=O)C(=O)O
Canonical SMILES:
OC(=O)[C@H]1CCC(=O)N1C(=O)OC(C)(C)C
InChI:
InChI=1S/C10H15NO5/c1-10(2,3)16-9(15)11-6(8(13)14)4-5-7(11)12/h6H,4-5H2,1-3H3,(H,13,14)/t6-/m1/s1
InChIKey:
MJLQPFJGZTYCMH-ZCFIWIBFSA-N

Cite this record

CBID:142704 http://www.chembase.cn/molecule-142704.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2R)-1-[(tert-butoxy)carbonyl]-5-oxopyrrolidine-2-carboxylic acid
IUPAC Traditional name
(2R)-1-(tert-butoxycarbonyl)-5-oxopyrrolidine-2-carboxylic acid
Synonyms
(R)-Boc-5-oxopyrrolidine-2-carboxylic acid
BOC-D-PYR-OH
(+)-1-Boc-D-pyroglutamic acid
(R)-(+)-1-Boc-5-oxopyrrolidine-2-carboxylic acid
N-Boc-5-oxo-D-proline
(+)-1-Boc-D-焦谷氨酸
(R)-Boc-5-氧代吡咯烷-2-羧酸
CAS Number
160347-90-0
MDL Number
MFCD08458561
PubChem SID
162236930
PubChem CID
18645552

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 18645552 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.6920884  H Acceptors
H Donor LogD (pH = 5.5) -1.0342605 
LogD (pH = 7.4) -2.5364542  Log P 0.7721894 
Molar Refractivity 53.0829 cm3 Polarizability 21.086216 Å3
Polar Surface Area 83.91 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
111-116 °C (dec.) expand Show data source
111-116°C expand Show data source
Optical Rotation
[α]22/D +35°, c = 1 in chloroform expand Show data source
+35 (c=1 in chloroform) expand Show data source
Storage Warning
Moisture Sensitive expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36 expand Show data source
36/37/38 expand Show data source
Safety Statements
26 expand Show data source
26-37-60 expand Show data source
TSCA Listed
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
H319 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501 expand Show data source
P305 + P351 + P338 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
97% expand Show data source
Empirical Formula (Hill Notation)
C10H15NO5 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 700142 external link
Packaging
1, 5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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