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1000415-75-7,MFCD02089476
Catalog No.:AA0000KI
1000415-75-7 | 1,3-Pyrrolidinedicarboxylic acid, 4-(4-methoxyphenyl)-, 1-(1,1-dimethylethyl) ester, (3R,4S)-rel-
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100mg
≥ 95% (HPLC)
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250mg
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1g
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5g
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  • Technical Information
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  • Technical Information
  • Properties
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Technical Information
Catalog Number:
AA0000KI
Chemical Name:
1,3-Pyrrolidinedicarboxylic acid, 4-(4-methoxyphenyl)-, 1-(1,1-dimethylethyl) ester, (3R,4S)-rel-
CAS Number:
1000415-75-7
Molecular Formula:
C17H22NO5-
Molecular Weight:
320.3603
MDL Number:
MFCD02089476
IUPAC Name:
(3R,4S)-4-(4-methoxyphenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
InChI:
InChI=1S/C17H23NO5/c1-17(2,3)23-16(21)18-9-13(14(10-18)15(19)20)11-5-7-12(22-4)8-6-11/h5-8,13-14H,9-10H2,1-4H3,(H,19,20)/t13-,14+/m1/s1
InChI Key:
ISEHHCOIDMZBSU-KGLIPLIRSA-N
SMILES:
COc1ccc(cc1)[C@H]1CN(C[C@@H]1C(=O)[O-])C(=O)OC(C)(C)C
Properties
Computed Properties
 
Complexity:
437  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
2  
Defined Bond Stereocenter Count:
0
Exact Mass:
321.158g/mol
Formal Charge:
0
Heavy Atom Count:
23  
Hydrogen Bond Acceptor Count:
5  
Hydrogen Bond Donor Count:
1  
Isotope Atom Count:
0
Molecular Weight:
321.373g/mol
Monoisotopic Mass:
321.158g/mol
Rotatable Bond Count:
5  
Topological Polar Surface Area:
76.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.1  

Synonyms
 
1000415-75-7 
(3R,4S)-1-(tert-butoxycarbonyl)-4-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid 
AX8162751 
TC-072013 
CS-0053807 
Q-2779 
(3R,4S)-1-[(tert-butoxy)carbonyl]-4-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid 
trans-1-Boc-4-(4-methoxyphenyl)-pyrrolidine-3-carboxylic acid 
Trans-1-Boc-4-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid 
1,1-Dimethylethyl trans-3-carboxy-4-(4-methoxyphenyl)pyrrolidine-1-carboxylate 
trans-1-Boc-3-carboxy-4-(4-methoxyphenyl)pyrrolidine 
(3R,4S)-rel-1-N-Boc-4-(4-methoxyphenyl)-?-proline 
TRANS (+/-) 1-[(TERT-BUTYL)OXYCARBONYL]-4-(4-METHOXYPHENYL)PYRROLIDINE-3-CARBOXYLIC ACID 
ZINC2576614 
AKOS015851916 
CB-3329 
AJ-42534 
Literature
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