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37784-17-1 molecular structure
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(2R)-1-[(tert-butoxy)carbonyl]pyrrolidine-2-carboxylic acid

ChemBase ID: 69516
Molecular Formular: C10H17NO4
Molecular Mass: 215.24628
Monoisotopic Mass: 215.11575803
SMILES and InChIs

SMILES:
C(=O)([C@@H]1N(CCC1)C(=O)OC(C)(C)C)O
Canonical SMILES:
OC(=O)[C@H]1CCCN1C(=O)OC(C)(C)C
InChI:
InChI=1S/C10H17NO4/c1-10(2,3)15-9(14)11-6-4-5-7(11)8(12)13/h7H,4-6H2,1-3H3,(H,12,13)/t7-/m1/s1
InChIKey:
ZQEBQGAAWMOMAI-SSDOTTSWSA-N

Cite this record

CBID:69516 http://www.chembase.cn/molecule-69516.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2R)-1-[(tert-butoxy)carbonyl]pyrrolidine-2-carboxylic acid
IUPAC Traditional name
(2R)-1-(tert-butoxycarbonyl)pyrrolidine-2-carboxylic acid
Synonyms
Boc-D-Pro-OH
N-Boc-D-proline
Boc-D-proline
Boc-D-Pro-OH
N-(tert-Butoxycarbonyl)-D-proline
N-Boc-D-Proline
Boc-D-脯氨酸
Boc-D-脯氨酸
N-Boc-D-脯氨酸
CAS Number
37784-17-1
MDL Number
MFCD00063226
Beilstein Number
479316
5744801
PubChem SID
162035242
24871920
24889677
PubChem CID
688022

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.97736  H Acceptors
H Donor LogD (pH = 5.5) -0.34517825 
LogD (pH = 7.4) -1.9858598  Log P 1.1860516 
Molar Refractivity 53.0594 cm3 Polarizability 20.932104 Å3
Polar Surface Area 66.84 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
133-135 °C expand Show data source
133-135°C expand Show data source
134-137 °C(lit.) expand Show data source
Optical Rotation
[α]20/D +61±2°, c = 2% in acetic acid expand Show data source
[α]22/D +60°, c = 2 in acetic acid expand Show data source
+61 (c=1 in acetic acid) expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
Storage Temperature
2-8°C expand Show data source
Purity
≥99.0% (T) expand Show data source
95+% expand Show data source
98% expand Show data source
98+% expand Show data source
99% expand Show data source
Grade
puriss. expand Show data source
Empirical Formula (Hill Notation)
C10H17NO4 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 483818 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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