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959578-39-3 molecular structure
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(2R)-1-[(tert-butoxy)carbonyl]-2-(prop-2-yn-1-yl)pyrrolidine-2-carboxylic acid

ChemBase ID: 141779
Molecular Formular: C13H19NO4
Molecular Mass: 253.29426
Monoisotopic Mass: 253.13140809
SMILES and InChIs

SMILES:
CC(C)(C)OC(=O)N1CCC[C@@]1(CC#C)C(=O)O
Canonical SMILES:
C#CC[C@]1(CCCN1C(=O)OC(C)(C)C)C(=O)O
InChI:
InChI=1S/C13H19NO4/c1-5-7-13(10(15)16)8-6-9-14(13)11(17)18-12(2,3)4/h1H,6-9H2,2-4H3,(H,15,16)/t13-/m0/s1
InChIKey:
NZGJCBRBXVANRO-ZDUSSCGKSA-N

Cite this record

CBID:141779 http://www.chembase.cn/molecule-141779.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2R)-1-[(tert-butoxy)carbonyl]-2-(prop-2-yn-1-yl)pyrrolidine-2-carboxylic acid
IUPAC Traditional name
(2R)-1-(tert-butoxycarbonyl)-2-(prop-2-yn-1-yl)pyrrolidine-2-carboxylic acid
Synonyms
Boc-α-(2-propargyl)-L-proline
Boc-α-(2-propynyl)-Pro-OH
(R)-1-tert-Butoxycarbonyl-2-(2-propynyl)pyrrolidine-2-carboxylic acid
Boc-α-(2-propynyl)-L-proline
(R)-N-Boc-2-(2-propynyl)pyrrolidine-2-carboxylic acid
N-Boc-2-(2-propynyl)-L-proline
(R)-1-叔丁氧羰基-2-(2-丙炔基)吡咯烷-2-羧酸
Boc-α-(2-丙炔基)-L-脯氨酸
N-Boc-(R)-2-(1-丙炔基)-DL-脯氨酸
CAS Number
959578-39-3
MDL Number
MFCD16660845
MFCD06659240
PubChem SID
162236013
PubChem CID
2761961

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2761961 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.8758738  H Acceptors
H Donor LogD (pH = 5.5) 0.14979608 
LogD (pH = 7.4) -1.4471347  Log P 1.7787539 
Molar Refractivity 65.3593 cm3 Polarizability 25.32905 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
113-115°C expand Show data source
Optical Rotation
[α]/D +97±2°, c = 1% in ethanol expand Show data source
+88 (c=1 in ethanol) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
TSCA Listed
expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Storage Temperature
2-8°C expand Show data source
Purity
≥96.5% (TLC) expand Show data source
95% expand Show data source
97% expand Show data source
Empirical Formula (Hill Notation)
C13H19NO4 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 711985 external link
Packaging
100 mg in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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