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6404-31-5 molecular structure
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(2R)-1-[(benzyloxy)carbonyl]pyrrolidine-2-carboxylic acid

ChemBase ID: 70104
Molecular Formular: C13H15NO4
Molecular Mass: 249.2625
Monoisotopic Mass: 249.10010797
SMILES and InChIs

SMILES:
N1([C@H](CCC1)C(=O)O)C(=O)OCc1ccccc1
Canonical SMILES:
OC(=O)[C@H]1CCCN1C(=O)OCc1ccccc1
InChI:
InChI=1S/C13H15NO4/c15-12(16)11-7-4-8-14(11)13(17)18-9-10-5-2-1-3-6-10/h1-3,5-6,11H,4,7-9H2,(H,15,16)/t11-/m1/s1
InChIKey:
JXGVXCZADZNAMJ-LLVKDONJSA-N

Cite this record

CBID:70104 http://www.chembase.cn/molecule-70104.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2R)-1-[(benzyloxy)carbonyl]pyrrolidine-2-carboxylic acid
IUPAC Traditional name
(2R)-1-[(benzyloxy)carbonyl]pyrrolidine-2-carboxylic acid
Synonyms
(+)-Z-D-proline
Z-D-Pro-OH
D-Proline, N-CBZ protected
(2R)-1-[(Benzyloxy)carbonyl]pyrrolidine-2-carboxylic acid
(2R)-Pyrrolidine-2-carboxylic acid, N-CBZ protected
N-Cbz-D-proline
Z-D-Pro-OH
N-Benzyloxycarbonyl-D-proline
(+)-Z-D-脯氨酸
N-苄氧羰基-D-脯氨酸
CAS Number
6404-31-5
EC Number
229-021-5
MDL Number
MFCD00063228
Beilstein Number
485188
PubChem SID
162035829
24888519
PubChem CID
111208

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.767218  H Acceptors
H Donor LogD (pH = 5.5) 0.12270247 
LogD (pH = 7.4) -1.4205657  Log P 1.8565651 
Molar Refractivity 63.8664 cm3 Polarizability 24.946846 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
75-79°C expand Show data source
76-78 °C(lit.) expand Show data source
76-78°C expand Show data source
Optical Rotation
[α]25/D +40.2°, c = 2 in ethanol expand Show data source
+40 (c=2 in ethanol) expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant 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
TSCA Listed
false expand Show data source
expand Show data source
Storage Temperature
2-8°C expand Show data source
Purity
95+% expand Show data source
98% expand Show data source
98+% expand Show data source
Empirical Formula (Hill Notation)
C13H15NO4 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 860735 external link
Packaging
500 mg in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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