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84348-37-8 molecular structure
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(2S)-1-[(tert-butoxy)carbonyl]-4-oxopyrrolidine-2-carboxylic acid

ChemBase ID: 69372
Molecular Formular: C10H15NO5
Molecular Mass: 229.2298
Monoisotopic Mass: 229.09502259
SMILES and InChIs

SMILES:
C(=O)([C@H]1N(CC(=O)C1)C(=O)OC(C)(C)C)O
Canonical SMILES:
O=C1CN([C@@H](C1)C(=O)O)C(=O)OC(C)(C)C
InChI:
InChI=1S/C10H15NO5/c1-10(2,3)16-9(15)11-5-6(12)4-7(11)8(13)14/h7H,4-5H2,1-3H3,(H,13,14)/t7-/m0/s1
InChIKey:
CKYGSXRXTIKGAJ-ZETCQYMHSA-N

Cite this record

CBID:69372 http://www.chembase.cn/molecule-69372.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S)-1-[(tert-butoxy)carbonyl]-4-oxopyrrolidine-2-carboxylic acid
IUPAC Traditional name
(2S)-1-(tert-butoxycarbonyl)-4-oxopyrrolidine-2-carboxylic acid
Synonyms
(S)-4-Oxopyrrolidine-1,2-dicarboxylic acid 1-tert-butyl ester
(2S)-1-tert-butyl hydrogen 4-oxopyrrolidine-1,2-dicarboxylate
Boc-L-Pro(4-oxo)
(S)-N-Boc-4-oxopyrrolidine-2-carboxylic acid
N-Boc-4-oxo-L-proline
N-Boc-4-Oxo-L-proline
N-Boc-4-氧代-脯氨酸
(S)-1-叔丁氧羰基-4-氧代吡咯烷-2-甲酸
N-Boc-4-氧代-L-脯氨酸
CAS Number
84348-37-8
MDL Number
MFCD01860669
PubChem SID
162035098
24885625
PubChem CID
11593804

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.6930506  H Acceptors
H Donor LogD (pH = 5.5) -1.2793157 
LogD (pH = 7.4) -2.7820551  Log P 0.52620476 
Molar Refractivity 53.2944 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
160 °C (dec.) expand Show data source
ca 160°C dec. expand Show data source
Optical Rotation
[α]22/D +19.0 to +23.0°, c = 0.5 in acetone expand Show data source
Storage Warning
IRRITANT expand Show data source
European Hazard Symbols
X expand Show data source
Harmful Harmful (Xn) 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
22-36 expand Show data source
Safety Statements
26 expand Show data source
26-36 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H301-H319 expand Show data source
H302-H319 expand Show data source
GHS Precautionary statements
P280-P301+P310-P305+P351+P338-P321-P405-P501A 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
95+% expand Show data source
97% expand Show data source
98% expand Show data source
Empirical Formula (Hill Notation)
C10H15NO5 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 681202 external link
Packaging
500 mg in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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