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351002-86-3 molecular structure
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1-[(tert-butoxy)carbonyl]-2-[(2-chlorophenyl)methyl]pyrrolidine-2-carboxylic acid

ChemBase ID: 152119
Molecular Formular: C17H22ClNO4
Molecular Mass: 339.81388
Monoisotopic Mass: 339.12373587
SMILES and InChIs

SMILES:
CC(C)(C)OC(=O)N1CCCC1(Cc1ccccc1Cl)C(=O)O
Canonical SMILES:
O=C(N1CCCC1(Cc1ccccc1Cl)C(=O)O)OC(C)(C)C
InChI:
InChI=1S/C17H22ClNO4/c1-16(2,3)23-15(22)19-10-6-9-17(19,14(20)21)11-12-7-4-5-8-13(12)18/h4-5,7-8H,6,9-11H2,1-3H3,(H,20,21)
InChIKey:
WNUHKLSUIDCUPW-UHFFFAOYSA-N

Cite this record

CBID:152119 http://www.chembase.cn/molecule-152119.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-[(tert-butoxy)carbonyl]-2-[(2-chlorophenyl)methyl]pyrrolidine-2-carboxylic acid
IUPAC Traditional name
1-(tert-butoxycarbonyl)-2-[(2-chlorophenyl)methyl]pyrrolidine-2-carboxylic acid
Synonyms
1-Boc-2-(2-chlorobenzyl)-2-pyrrolidinecarboxylic acid
Boc-α-(2-chlorobenzyl)-DL-proline
Boc-α-(2-chlorobenzyl)-DL-Pro-OH
1-Boc-2-(2-氯苄基)-吡咯烷-2-羧酸
Boc-α-(2-氯苄基)-DL-脯氨酸
Boc-α-(2-氯苄基)-DL-Pro-OH
CAS Number
351002-86-3
MDL Number
MFCD03095444
PubChem SID
24889397
162246264
PubChem CID
5051740

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
90683 external link Add to cart Please log in.
Data Source Data ID
PubChem 5051740 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.883976  H Acceptors
H Donor LogD (pH = 5.5) 2.2580447 
LogD (pH = 7.4) 0.6573925  Log P 3.8791885 
Molar Refractivity 87.1965 cm3 Polarizability 34.191986 Å3
Polar Surface Area 66.84 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Purity
≥96.0% (HPLC) expand Show data source
Empirical Formula (Hill Notation)
C17H22ClNO4 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 90683 external link
Packaging
500 mg in poly bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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