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351002-87-4 molecular structure
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1-[(tert-butoxy)carbonyl]-2-[(3-chlorophenyl)methyl]pyrrolidine-2-carboxylic acid

ChemBase ID: 152164
Molecular Formular: C17H22ClNO4
Molecular Mass: 339.81388
Monoisotopic Mass: 339.12373587
SMILES and InChIs

SMILES:
CC(C)(C)OC(=O)N1CCCC1(Cc1cccc(c1)Cl)C(=O)O
Canonical SMILES:
Clc1cccc(c1)CC1(CCCN1C(=O)OC(C)(C)C)C(=O)O
InChI:
InChI=1S/C17H22ClNO4/c1-16(2,3)23-15(22)19-9-5-8-17(19,14(20)21)11-12-6-4-7-13(18)10-12/h4,6-7,10H,5,8-9,11H2,1-3H3,(H,20,21)
InChIKey:
KLTFJXPAPHYWKB-UHFFFAOYSA-N

Cite this record

CBID:152164 http://www.chembase.cn/molecule-152164.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-[(tert-butoxy)carbonyl]-2-[(3-chlorophenyl)methyl]pyrrolidine-2-carboxylic acid
IUPAC Traditional name
1-(tert-butoxycarbonyl)-2-[(3-chlorophenyl)methyl]pyrrolidine-2-carboxylic acid
Synonyms
1-Boc-2-(3-chlorobenzyl)-2-pyrrolidinecarboxylic acid
Boc-α-(3-chlorobenzyl)-DL-proline
Boc-α-(3-chlorobenzyl)-DL-Pro-OH
1-Boc-2-(3-氯苄基)-吡咯烷-2-羧酸
Boc-α-(3-氯苄基)-DL-脯氨酸
Boc-α-(3-氯苄基)-DL-Pro-OH
CAS Number
351002-87-4
MDL Number
MFCD03095445
PubChem SID
24889398
162246309
PubChem CID
5102537

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
90684 external link Add to cart Please log in.
Data Source Data ID
PubChem 5102537 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.8841922  H Acceptors
H Donor LogD (pH = 5.5) 2.258253 
LogD (pH = 7.4) 0.6575022  Log P 3.8791885 
Molar Refractivity 87.1965 cm3 Polarizability 34.189495 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 - 90684 external link
Packaging
500 mg in poly bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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