[ CAS No. 111652-20-1 ] {[proInfo.proName]}

Name: 111652-20-1|Boc-Gly-OtBu|98%
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SKU: A223921
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2D 3D

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Quality Control of [ 111652-20-1 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 111652-20-1 ]

SDS Specification

Alternatived Products of [ 111652-20-1 ]

Product Details of [ 111652-20-1 ]

CAS No. :	111652-20-1	MDL No. :	MFCD00191866
Formula :	C₁₁H₂₁NO₄	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ZDKFMHKWZATBMR-UHFFFAOYSA-N
M.W :	231.29	Pubchem ID :	4097102
Synonyms :	tert-Butyl 2-((tert-butoxycarbonyl)amino)acetate	Chemical Name :	Boc-Gly-OtBu

Calculated chemistry of [ 111652-20-1 ]

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.82
Num. rotatable bonds :	7
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	60.83
TPSA :	64.63 Å²

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.41 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.06
Log Po/w (XLOGP3) :	1.83
Log Po/w (WLOGP) :	1.85
Log Po/w (MLOGP) :	1.42
Log Po/w (SILICOS-IT) :	1.07
Consensus Log Po/w :	1.85

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-1.96
Solubility :	2.51 mg/ml ; 0.0108 mol/l
Class :	Very soluble
Log S (Ali) :	-2.81
Solubility :	0.36 mg/ml ; 0.00156 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.14
Solubility :	1.66 mg/ml ; 0.00719 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.62

Safety of [ 111652-20-1 ]

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

Application In Synthesis of [ 111652-20-1 ]

* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.

Upstream synthesis route of [ 111652-20-1 ]
Downstream synthetic route of [ 111652-20-1 ]

[ 111652-20-1 ] Synthesis Path-Upstream 1~10

1
[ 24424-99-5 ]
[ 27532-96-3 ]
[ 111652-20-1 ]

Yield	Reaction Conditions	Operation in experiment
100%	Stage #1: With triethylamine In toluene at 60℃; for 0.5 h; Stage #2: for 6 h;	Example 1 (examples of the reaction formula (1)) [of 13] The glycine T-butyl ester hydrochloride 9 (10.0g, 59 . 7mmol) in toluene (46.2 ml) was maintained in suspension at 60 °C, and added triethylamine (6.51g, 64 . 3mmol), stirred for 0.5 hours. Furthermore, the di-tert-butyl dicarbonate (10.0g, 45 . 9mmol) in toluene (11.6 ml) was added dropwise in the reaction mixture, and to reacted for 6 hours. Furthermore, after adding water (30 ml), the organic layer was separated. Then, the solvent was distilled off from the organic layer by n-hexane, obtaining N-Boc-glycine T-butyl ester 10 (10.6g, 45 . 9mmol, yield 100percent). The structure of the product was confirmed through ¹H-NMR analysis.

Reference： [1] Patent: CN103068795, 2016, B, . Location in patent: Paragraph 0119; 0120; 0121; 0122; 0123; 0124
[2] Synthesis, 1987, # 3, p. 223 - 225
[3] The Journal of organic chemistry, 2002, vol. 67, # 24, p. 8291 - 8298

2
[ 31954-27-5 ]
[ 75-65-0 ]
[ 111652-20-1 ]

Yield	Reaction Conditions	Operation in experiment
74%	With Fe^III-salen In toluene at 100℃; for 24 h;	For the purpose of showing the further usefulness of the present catalyst, there was performed a synthesis of tert-butyl esters to which the existing catalytic transesterification reaction was hardly applicable. As a result of various investigations, as shown in Scheme 6, tert-butyl esters useful in organic synthetic chemistry were successfully obtained in satisfactory yields by using 5 equivalents of tert-butyl alcohol. The tert-butyl esters of the amino acid derivatives widely used in the peptide synthesis had also been successfully obtained in satisfactory yields, and hereafter the present catalyst is expected to be applied to various chiral amino acid derivatives. The present synthesis technique is regarded as a user friendly synthesis technique as compared with the existing synthesis method using isobutene, a gas. Because the application of tert-butyl alcohol was difficult in the case of the zinc cluster catalyst, it is suggested that the present catalyst is highly chemoselective and additionally highly active.

Reference： [1] Chemistry - A European Journal, 2016, vol. 22, # 35, p. 12278 - 12281
[2] Patent: US2017/275241, 2017, A1, . Location in patent: Paragraph 0134; 0135; 0142; 0143

3
[ 540-88-5 ]
[ 150884-56-3 ]
[ 111652-20-1 ]

Reference： [1] Chemistry - A European Journal, 1997, vol. 3, # 10, p. 1691 - 1709

4
[ 4530-20-5 ]
[ 75-65-0 ]
[ 111652-20-1 ]

Reference： [1] Organic and Biomolecular Chemistry, 2009, vol. 7, # 13, p. 2770 - 2779
[2] Organic Syntheses, 2016, vol. 93, p. 37 - 49

5
[ 150942-98-6 ]
[ 150884-56-3 ]
[ 111652-20-1 ]

Reference： [1] Journal of Organic Chemistry, 1993, vol. 58, # 18, p. 4791 - 4793

6
[ 1070-19-5 ]
[ 111652-20-1 ]

Reference： [1] Chemistry - A European Journal, 1997, vol. 3, # 10, p. 1691 - 1709
[2] Journal of Organic Chemistry, 1993, vol. 58, # 18, p. 4791 - 4793

7
[ 68014-21-1 ]
[ 111652-20-1 ]

Reference： [1] Chemistry - A European Journal, 1997, vol. 3, # 10, p. 1691 - 1709
[2] Journal of Organic Chemistry, 1993, vol. 58, # 18, p. 4791 - 4793

8
[ 150884-51-8 ]
[ 111652-20-1 ]

Reference： [1] Chemistry - A European Journal, 1997, vol. 3, # 10, p. 1691 - 1709
[2] Journal of Organic Chemistry, 1993, vol. 58, # 18, p. 4791 - 4793

9
[ 24424-99-5 ]
[ 111652-20-1 ]

Reference： [1] Organic Syntheses, 1993, vol. 71, p. 200 - 200

10
[ 6367-36-8 ]
[ 24424-99-5 ]
[ 111652-20-1 ]

Reference： [1] Tetrahedron Letters, 1995, vol. 36, # 48, p. 8857 - 8858
[2] Synthetic Communications, 1998, vol. 28, # 2, p. 261 - 276

[ 111652-20-1 ] Synthesis Path-Downstream 1~88

1
[ 24424-99-5 ]
[ 27532-96-3 ]
[ 111652-20-1 ]

Yield	Reaction Conditions	Operation in experiment
100%		Example 1 (examples of the reaction formula (1)) [of 13] The glycine T-butyl ester hydrochloride 9 (10.0g, 59 . 7mmol) in toluene (46.2 ml) was maintained in suspension at 60 C, and added triethylamine (6.51g, 64 . 3mmol), stirred for 0.5 hours. Furthermore, the di-tert-butyl dicarbonate (10.0g, 45 . 9mmol) in toluene (11.6 ml) was added dropwise in the reaction mixture, and to reacted for 6 hours. Furthermore, after adding water (30 ml), the organic layer was separated. Then, the solvent was distilled off from the organic layer by n-hexane, obtaining N-Boc-glycine T-butyl ester 10 (10.6g, 45 . 9mmol, yield 100%). The structure of the product was confirmed through 1H-NMR analysis.

Reference： [1]Patent: CN103068795,2016,B .Location in patent: Paragraph 0119; 0120; 0121; 0122; 0123; 0124
[2]Synthesis,1987,p. 223 - 225
[3]Journal of Organic Chemistry,2002,vol. 67,p. 8291 - 8298

2
[ 150942-98-6 ]
[ 150884-56-3 ]
[ 111652-20-1 ]
3-(4-Cyano-phenyl)-3-hydroxy-propionic acid tert-butyl ester [ No CAS ]

Reference： [1]Journal of Organic Chemistry,1993,vol. 58,p. 4791 - 4793

3
[ 111652-20-1 ]
[ 117833-60-0 ]

Yield	Reaction Conditions	Operation in experiment
	With N-Bromosuccinimide; In tetrachloromethane; for 2h;Reflux;	Step 1tert-Butoxycarbonylamino-acetic acid tert-butyl ester (1.93 g, 8.35 mmol) was dissolved in 70 mL of carbon tetrachloride. N-bromosuccinimide (1.6 g, 9. 19mmol) was added and the reaction was brought to reflux. After 2 h the flask was cooled to 0C, filtered and evaporated to approximately 2.7 g of crude bromo-tert-butoxycarbonylamino-acetic acid tert-butyl ester which was used directly in the next step.

Reference： [1]Synthesis,1987,p. 223 - 225
[2]Tetrahedron Letters,2006,vol. 47,p. 7327 - 7330
[3]Synthetic Communications,1988,vol. 18,p. 553 - 558
[4]Organic Letters,2003,vol. 5,p. 2481 - 2484
[5]Organic and Biomolecular Chemistry,2009,vol. 7,p. 2770 - 2779
[6]Patent: WO2011/144584,2011,A1 .Location in patent: Page/Page column 70
[7]Organic Syntheses,2016,vol. 93,p. 37 - 49
[8]Organic Syntheses,1993,vol. 71,p. 200 - 200

4
[ 6367-36-8 ]
[ 24424-99-5 ]
[ 111652-20-1 ]

Reference： [1]Tetrahedron Letters,1995,vol. 36,p. 8857 - 8858
[2]Synthetic Communications,1998,vol. 28,p. 261 - 276

5
[ 540-88-5 ]
[ 150884-56-3 ]
[ 111652-20-1 ]

Reference： [1]Chemistry - A European Journal,1997,vol. 3,p. 1691 - 1709

6
[ 67-56-1 ]
[ 111652-20-1 ]
amino-acetic acid methyl ester; hydrobromide [ No CAS ]

Reference： [1]Synthetic Communications,1999,vol. 29,p. 1405 - 1408

7
[ 14142-90-6 ]
[ 111652-20-1 ]
2-tert-butoxycarbonylamino-3-(2,2,8-trimethyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)-propionic acid tert-butyl ester [ No CAS ]

Reference： [1]Synthetic Communications,1999,vol. 29,p. 2985 - 2993

8
[ 111652-20-1 ]
[ 4530-20-5 ]

Reference： [1]Tetrahedron Letters,2000,vol. 41,p. 2847 - 2849

9
[ 5162-44-7 ]
[ 111652-20-1 ]
[ 151294-93-8 ]

Reference： [1]Tetrahedron,1999,vol. 55,p. 63 - 88

10
[ 1469-70-1 ]
[ 111652-20-1 ]
[ 149081-75-4 ]

Reference： [1]Angewandte Chemie - International Edition,1999,vol. 38,p. 1468 - 1470
[2]European Journal of Organic Chemistry,2001,p. 4067 - 4076

11
[ 111652-20-1 ]
1,1,2,2-tetradeutero-2-bromoethyl triphenylmethyl sulfide [ No CAS ]
[ 298195-47-8 ]

Reference： [1]Journal of labelled compounds and radiopharmaceuticals,2000,vol. 43,p. 909 - 915

12
[ 111652-20-1 ]
[ 126-99-8 ]
tert-butyl 2-(tert-butoxycarbonylamino)hexa-4,5-dienoate [ No CAS ]

Reference： [1]Organic Letters,2001,vol. 3,p. 2615 - 2617

13
[ 790681-48-0 ]
[ 111652-20-1 ]
tert-butyl (+/-)-syn-(E)-2-(tert-butyloxycarbonyl)amino-3-methyl-4-hexenoate [ No CAS ]
tert-butyl (+/-)-anti-(E)-2-(tert-butyloxycarbonyl)amino-3-methyl-4-hexenoate [ No CAS ]

Reference： [1]European Journal of Organic Chemistry,2001,p. 4067 - 4076

14
[ 111652-20-1 ]
[ 96-40-2 ]
tert-butoxycarbonylamino-cyclopent-2-enyl-acetic acid tert-butyl ester [ No CAS ]
tert-butoxycarbonylamino-cyclopent-2-enyl-acetic acid tert-butyl ester [ No CAS ]
tert-butoxycarbonylamino-cyclopent-2-enyl-acetic acid tert-butyl ester [ No CAS ]
tert-butoxycarbonylamino-cyclopent-2-enyl-acetic acid tert-butyl ester [ No CAS ]

Reference： [1]Chemical Communications,2002,p. 1270 - 1271

15
[ 103711-22-4 ]
[ 111652-20-1 ]
2-[N-(benzyloxycarbonyl)amino 2-[N-(tert-butoxycarbonyl)]-N-(tert-butoxycarbonylmethyl)]amino acetic acid [ No CAS ]

Reference： [1]Journal of Organic Chemistry,2002,vol. 67,p. 5408 - 5411

16
[ 111652-20-1 ]
[ 176039-38-6 ]
2-[N-(tert-butoxycarbonyl)-N-(tert-butoxycarbonylmethyl)]amino 2-N-fluorenylmethoxycarbonylamino acetic acid [ No CAS ]

Reference： [1]Journal of Organic Chemistry,2002,vol. 67,p. 5408 - 5411

17
[ 123-73-9 ]
[ 111652-20-1 ]
2-tert-butoxycarbonylamino-3-hydroxy-hex-4-enoic acid tert-butyl ester [ No CAS ]
2-tert-butoxycarbonylamino-3-hydroxy-hex-4-enoic acid tert-butyl ester [ No CAS ]

Reference： [1]Bioorganic and Medicinal Chemistry,2002,vol. 10,p. 3905 - 3913

18
[ 78-85-3 ]
[ 111652-20-1 ]
2-tert-butoxycarbonylamino-3-hydroxy-4-methyl-pent-4-enoic acid tert-butyl ester [ No CAS ]
2-tert-butoxycarbonylamino-3-hydroxy-4-methyl-pent-4-enoic acid tert-butyl ester [ No CAS ]

Reference： [1]Bioorganic and Medicinal Chemistry,2002,vol. 10,p. 3905 - 3913

19
[ 111652-20-1 ]
[ 107-02-8 ]
2-tert-butoxycarbonylamino-3-hydroxy-pent-4-enoic acid tert-butyl ester [ No CAS ]
2-tert-butoxycarbonylamino-3-hydroxy-pent-4-enoic acid tert-butyl ester [ No CAS ]

Reference： [1]Bioorganic and Medicinal Chemistry,2002,vol. 10,p. 3905 - 3913

20
[ 111652-20-1 ]
[ 777941-98-7 ]
4-(tert-butoxycarbonyl-tert-butoxycarbonylamino-methyl)-2-oxo-tetrahydro-furan-3-carboxylic acid methyl ester [ No CAS ]
4-(tert-butoxycarbonyl-tert-butoxycarbonylamino-methyl)-2-oxo-tetrahydro-furan-3-carboxylic acid methyl ester [ No CAS ]

Reference： [1]Journal of Organic Chemistry,2004,vol. 69,p. 6909 - 6912

21
[ 27675-38-3 ]
[ 111652-20-1 ]
2-(tert-butyloxycarbonyl)amino-4-methyl-3-nitromethylpentanoic acid tert-butyl ester [ No CAS ]

Reference： [1]Organic Letters,2005,vol. 7,p. 1715 - 1718
[2]Synthesis,2005,p. 2239 - 2245

22
[ 61699-62-5 ]
[ 111652-20-1 ]
tert-butoxycarbonylamino-(1,2-diisopropoxy-3,4-dioxo-cyclobutyl)-acetic acid tert-butyl ester [ No CAS ]

Reference： [1]Synthesis,2005,p. 2723 - 2729

23
[ 111652-20-1 ]
[ 56-40-6 ]

Reference： [1]Journal of Organic Chemistry,2004,vol. 69,p. 6131 - 6133

24
Phosphoric acid diethyl ester (R)-1-vinyl-butyl ester [ No CAS ]
[ 111652-20-1 ]
2-tert-butoxycarbonylamino-oct-4-enoic acid tert-butyl ester [ No CAS ]
2-tert-butoxycarbonylamino-3-propyl-pent-4-enoic acid tert-butyl ester [ No CAS ]
2-tert-butoxycarbonylamino-3-propyl-pent-4-enoic acid tert-butyl ester [ No CAS ]
2-tert-butoxycarbonylamino-3-propyl-pent-4-enoic acid tert-butyl ester [ No CAS ]

Reference： [1]Angewandte Chemie - International Edition,2006,vol. 45,p. 3072 - 3075

25
[ 111652-20-1 ]
[ 619-72-7 ]
tert-butyl [(tert-butylcarbonyl)amino][(4-cyanophenyl)(hydroxy)amino]acetate [ No CAS ]

Reference： [1]Synlett,2006,p. 1616 - 1618

26
[ 61699-62-5 ]
[ 111652-20-1 ]
1,1-dimethylethyl 2,3-bis(1-methylethoxy)-α-(1,1-dimethylethoxy)carbonylamino-1-hydroxy-4-oxo-2-cyclobutene-1-acetate [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
23.3%		BOC-glycine tert-butyl ester (2.31 g, 10 mmol) was dissolved in THF (20 mL), cooled to -60 C, slowly dripped LDA (12 mL, 12 mmol) was reacted at -60 C for 2 h. Compound 16a (1.98 g, 10 mmol) was dissolved in THF (10 mL) and then added to the above system at -60 C under nitrogen, then at low temperature After reacting for 2 hours, the temperature was raised to room temperature to react. LC-MS traces the completion of the reaction. Saturated ammonium chloride was added to dissolve in a quenching reaction, and extracted with DCM (10 mL) three times and evaporated to dryness to afford 16b (1.0 g, 23.3%).

Reference： [1]Organic Letters,1999,vol. 1,p. 1663 - 1666
[2]Patent: CN108341777,2018,A .Location in patent: Paragraph 0328-0331

27
[ 111652-20-1 ]
[ 253353-08-1 ]

Reference： [1]Organic Letters,1999,vol. 1,p. 1663 - 1666
[2]Synthesis,2005,p. 2723 - 2729

28
[ 111652-20-1 ]
[ 914455-38-2 ]

Reference： [1]Tetrahedron Letters,2006,vol. 47,p. 7327 - 7330

29
[ 111652-20-1 ]
[ 871577-20-7 ]

Reference： [1]Synthesis,2005,p. 2723 - 2729

30
[ 111652-20-1 ]
tert-butyl 1-(tert-butoxycarbonyl)-3-cyano-1-(2-isopropoxy-3,4-dioxocyclobut-1-enyl)propylcarbamate [ No CAS ]

Reference： [1]Synthesis,2005,p. 2723 - 2729

31
[ 111652-20-1 ]
[ 871577-28-5 ]

Reference： [1]Synthesis,2005,p. 2723 - 2729

32
[ 111652-20-1 ]
tert-butyl 1-(tert-butoxycarbonyl)-1-(2-isopropoxy-3,4-dioxocyclobut-1-enyl)-4-oxopentylcarbamate [ No CAS ]

Reference： [1]Synthesis,2005,p. 2723 - 2729

33
[ 111652-20-1 ]
[ 839718-57-9 ]

Reference： [1]Synthesis,2005,p. 2723 - 2729

34
[ 111652-20-1 ]
[ 871577-33-2 ]

Reference： [1]Synthesis,2005,p. 2723 - 2729

35
[ 111652-20-1 ]
[ 871577-27-4 ]

Reference： [1]Synthesis,2005,p. 2723 - 2729

36
[ 111652-20-1 ]
[ 871577-34-3 ]

Reference： [1]Synthesis,2005,p. 2723 - 2729

37
[ 111652-20-1 ]
[ 871577-22-9 ]

Reference： [1]Synthesis,2005,p. 2723 - 2729

38
[ 111652-20-1 ]
tert-butyl (3E)-1-(tert-butoxycarbonyl)-1-(2-isopropoxy-3,4-dioxocyclobut-1-enyl)-4-phenylbut-3-enylcarbamate [ No CAS ]

Reference： [1]Synthesis,2005,p. 2723 - 2729

39
[ 111652-20-1 ]
tert-butyl 1-(tert-butoxycarbonyl)-2-(1H-indol-3-yl)-1-(2-isopropoxy-3,4-dioxocyclobut-1-enyl)ethylcarbamate [ No CAS ]

Reference： [1]Synthesis,2005,p. 2723 - 2729

40
[ 111652-20-1 ]
[ 839718-59-1 ]

Reference： [1]Synthesis,2005,p. 2723 - 2729

41
[ 111652-20-1 ]
[ 839718-62-6 ]

Reference： [1]Synthesis,2005,p. 2723 - 2729

42
[ 111652-20-1 ]
[ 839718-60-4 ]

Reference： [1]Synthesis,2005,p. 2723 - 2729

43
[ 111652-20-1 ]
[ 111652-21-2 ]

Reference： [1]Organic Letters,2003,vol. 5,p. 2481 - 2484
[2]Synthesis,1987,p. 223 - 225

44
[ 111652-20-1 ]
[ 220243-56-1 ]

Reference： [1]Tetrahedron,1999,vol. 55,p. 63 - 88

45
[ 111652-20-1 ]
[ 220243-81-2 ]

Reference： [1]Tetrahedron,1999,vol. 55,p. 63 - 88

46
[ 111652-20-1 ]
[ 151294-92-7 ]

Reference： [1]Tetrahedron,1999,vol. 55,p. 63 - 88

47
[ 111652-20-1 ]
[ 793652-30-9 ]

Reference： [1]Tetrahedron,1999,vol. 55,p. 63 - 88

48
[ 111652-20-1 ]
[ 784111-96-2 ]

Reference： [1]Tetrahedron,1999,vol. 55,p. 63 - 88

49
[ 1070-19-5 ]
[ 111652-20-1 ]

Reference： [1]Chemistry - A European Journal,1997,vol. 3,p. 1691 - 1709
[2]Journal of Organic Chemistry,1993,vol. 58,p. 4791 - 4793

50
[ 68014-21-1 ]
[ 111652-20-1 ]

Reference： [1]Chemistry - A European Journal,1997,vol. 3,p. 1691 - 1709
[2]Journal of Organic Chemistry,1993,vol. 58,p. 4791 - 4793

51
[ 150884-51-8 ]
[ 111652-20-1 ]

Reference： [1]Chemistry - A European Journal,1997,vol. 3,p. 1691 - 1709
[2]Journal of Organic Chemistry,1993,vol. 58,p. 4791 - 4793

52
[ 111652-20-1 ]
[ 117833-62-2 ]

Reference： [1]Synthetic Communications,1988,vol. 18,p. 553 - 558
[2]Organic Syntheses,2016,vol. 93,p. 37 - 49
[3]Organic Syntheses,1993,vol. 71,p. 200 - 200

53
[ 111652-20-1 ]
[ 111652-14-3 ]

Reference： [1]Synthesis,1987,p. 223 - 225

54
[ 111652-20-1 ]
[ 111652-05-2 ]

Reference： [1]Synthesis,1987,p. 223 - 225

55
[ 111652-20-1 ]
[ 111652-07-4 ]

Reference： [1]Synthesis,1987,p. 223 - 225

56
[ 111652-20-1 ]
[ 111652-06-3 ]

Reference： [1]Synthesis,1987,p. 223 - 225

57
[ 111652-20-1 ]
[ 111652-09-6 ]

Reference： [1]Synthesis,1987,p. 223 - 225

58
[ 111652-20-1 ]
[ 111652-10-9 ]

Reference： [1]Synthesis,1987,p. 223 - 225

59
[ 111652-20-1 ]
[ 111652-11-0 ]

Reference： [1]Synthesis,1987,p. 223 - 225

60
[ 111652-20-1 ]
[ 111652-12-1 ]

Reference： [1]Synthesis,1987,p. 223 - 225

61
[ 111652-20-1 ]
[ 111652-15-4 ]

Reference： [1]Synthesis,1987,p. 223 - 225

62
[ 111652-20-1 ]
[ 111652-08-5 ]

Reference： [1]Synthesis,1987,p. 223 - 225

63
[ 111652-20-1 ]
[ 111652-16-5 ]

Reference： [1]Synthesis,1987,p. 223 - 225

64
[ 111652-20-1 ]
[ 111652-17-6 ]

Reference： [1]Synthesis,1987,p. 223 - 225

65
[ 111652-20-1 ]
[ 111652-13-2 ]

Reference： [1]Synthesis,1987,p. 223 - 225

66
[ 111652-20-1 ]
[ 111717-08-9 ]

Reference： [1]Synthesis,1987,p. 223 - 225

67
[ 1458-98-6 ]
[ 111652-20-1 ]
[ 285124-41-6 ]

Yield	Reaction Conditions	Operation in experiment
82%	With sodium hexamethyldisilazane; In DMF (N,N-dimethyl-formamide); at 0 - 20℃; for 0.583333h;	To a solution of <strong>[111652-20-1]N-(tert-butoxycarbonyl)glycine tert-butyl ester</strong> (3.97 g, 17.2 mmol) in DMF (70 mL) at 0 C. was added sodium hexamethyldisilazide (3.78 g, 20.6 mmol) and the resulting mixture was stirred for 25 min., then allowed to warm to room temp. The resulting solution was treated with 3-bromo-2-methylpropene (2.60 mL, 25.7 mmol), stirred at room temp. for 10 min., and diluted with EtOAc (300 mL). The EtOAc solution was sequentially washed with water (4×500 mL) and a saturated NaCl solution (4×500 mL), dried (MgSO4), and concentrated under reduced pressure to afford N-(tert-butoxycarbonyl)-N-(2-methylprop-2-enyl)glycine tert-butyl ester (4.03 g, 82%): TLC (10% EtOAc/hex) Rf0.51

Reference： [1]Patent: US6353006,2002,B1 .Location in patent: Page column 42

68
[ 2417-72-3 ]
[ 111652-20-1 ]
[ 947756-84-5 ]

Yield	Reaction Conditions	Operation in experiment
		Step C: Methyl 4-{3-tert-butoxy-2-[(tert-butoxycarbonyl)amino]-3-oxopropyl}benzoate. Tert-butyl[(tert-butoxycarbonyl)amino]acetate (1.01 g, 4.37 mmol) was dissolved in THF (10 mL) and cooled to -78 C. LiHMDS (6.5 mL, 1M solution in THF) was slowly added and allowed to stir for 30 minutes. Methyl 4-(bromomethyl)benzoate (1.98 g, 8.64 mmol) in THF (6 mL) was added to the mixture and allowed to stir overnight, slowly warming to room temperature. The reaction was diluted with ethyl acetate and quenched with saturated ammonium chloride. The aqueous layer was extracted three times with ethyl acetate. The combined organic layer was dried over sodium sulfate, filtered, and concentrated. The resulting residue was purified by column chromatography. MS: cal'd 379 (MH+), exp 402 (MH+).

Reference： [1]Patent: US2009/69250,2009,A1 .Location in patent: Page/Page column 71

69
[ 4530-20-5 ]
[ 75-65-0 ]
[ 111652-20-1 ]

Reference： [1]Organic and Biomolecular Chemistry,2009,vol. 7,p. 2770 - 2779
[2]Organic Syntheses,2016,vol. 93,p. 37 - 49

70
[ 111652-20-1 ]
[ 119768-80-8 ]

Reference： [1]Patent: WO2011/144584,2011,A1

71
[ 111652-20-1 ]
[ 1350473-42-5 ]

Reference： [1]Patent: WO2011/144584,2011,A1

72
[ 111652-20-1 ]
[ 1350473-43-6 ]

Reference： [1]Patent: WO2011/144584,2011,A1

73
[ 1195931-66-8 ]
[ 111652-20-1 ]
di-tert-butyl 2,2'-((3-oxo-3H-spiro[isobenzofuran-1,9'-xanthene]-3',6'-diyl)bis((tert-butoxycarbonyl)azanediyl))diacetate [ No CAS ]

Reference： [1]Organic Letters,2011,vol. 13,p. 6354 - 6357

74
[ 98-88-4 ]
[ 111652-20-1 ]
tert-butyl 2-(tert-butoxycarbonylamino)-3-oxo-3-phenylpropanoate [ No CAS ]

Reference： [1]Synthesis,2012,vol. 44,p. 600 - 604

75
[ 18243-15-7 ]
[ 111652-20-1 ]
[ 1425942-08-0 ]

Reference： [1]Amino Acids,2012,vol. 43,p. 649 - 655

76
[ 2417-72-3 ]
[ 111652-20-1 ]
[ 1095165-90-4 ]

Yield	Reaction Conditions	Operation in experiment
		Methyl 4[te/?-butoxycarbonyl) (2-iota'ert-butoxy-2-oxoethyl)amino]methyl}benzoate. N-(tert- butoxycarbonyl)glycine (1.0063 g, 4.35 mmol) was dissolved in THF (10 ml). The solution was cooled to -78C. Lithium bis(trimethylsilyl)amide (6.5 ml, 6.48 mmol) was added. The reaction was allowed to stir for approximately 30 minutes. Methyl 4-(bromomethyl)benzoate (0.99 mg, 4.32 mmol) was added. The reaction was allowed to stir overnight, slowly warming to room temperature. The reaction was diluted with ethyl acetate and quenched with saturated aqueous <n="90"/>ammonium chloride. The aqueous layer was extracted three times with ethyl acetate. The combined organic layer was dried over sodium sulfate, filtered, and concentrated. The resulting residue was purified by column chromatography. MS: cal'd 402 (M+23), exp 402 (M+23).

Reference： [1]Patent: WO2009/2495,2008,A1 .Location in patent: Page/Page column 88-89

77
[ 29086-41-7 ]
[ 111652-20-1 ]
C₁₆H₂₇NO₄ [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
42%	With potassium tert-butylate; In N,N-dimethyl-formamide; at 0 - 20℃; for 4h;	Alternate Alkylation Sequence [0158] To a cooled (0 C.) solution of the N-Boc-glycine t-butyl ester 8b (10.66 g; 46 mmol) and the dibromide 7b (10.1 g; 44.3 mmol) in N,N-dimethylformamide (50 mL) was added potassium t-butoxide (13.79 g; 122.8 mmol). The resulting slurry was then warmed to 20 C. and agitated at that temperature for 4 hours. The reaction contents were then poured in to a stirring solution of Me-THF (100 mL) and water (100 mL). The resulting organic solution was subsequently dried and concentrated under vacuum to give an amber oil. The crude material was then purified by silica gel chromatography (90:10 hexanes:ethyl acetate) to afford the product t-butyl ester 9b as a colorless oil (5.5 g, 42% yield). Rf: 0.18 (SiO2, 9:1 hexanes:ethyl acetate). 1H NMR (400 MHz, CDCl3): delta 4.33 (rotamer 1: dd, J=8.4, 2.9 Hz, 0.35H); 4.24 (rotamer 2: dd, J=8.6, 3.3 Hz, 0.65H); 3.42 (rotamer 2: d, J=10.2 Hz, 0.65H); 3.36 (rotamer 1: d, J=10.2 Hz, 0.35H); 3.28 (rotamer 2: d, J=10.2 Hz, 0.65H); 3.22 (rotamer 1: d, J=10.2 Hz, 0.35H); 2.31 (rotamer 2: dd, J=12.7, 8.6 Hz, 0.65H); 2.26 (rotamer 1: dd, J=12.7, 8.6 Hz, 0.35H); 1.70 (m, 1H); 1.46 (m, 18H); 0.54 (m, 4H). 13C NMR (100 MHz, CDCl3, delta): 172.0, 153.9, 80.8, 79.6, 79.4, 60.3, 60.1, 54.1, 53.7, 39.2, 38.3, 28.4, 28.3, 27.9, 20.5, 19.8, 13.4, 13.3, 8.3. [0159] In some embodiments, other reaction temperatures are used. The reaction temperature can be between -50 C. and 50 C.

Reference： [1]Patent: US2013/324740,2013,A1 .Location in patent: Paragraph 0157; 0158; 0159

78
[ 65001-62-9 ]
[ 111652-20-1 ]
(2S*,3S*)-tert-butyl 2-(tert-butoxycarbonylamino)-3-methyl-4-pentenoate [ No CAS ]
(2S*,3R*)-tert-butyl 2-(tert-butoxycarbonylamino)-3-methyl-4-pentenoate [ No CAS ]

Reference： [1]Chemistry - A European Journal,2014,vol. 20,p. 10484 - 10491

79
[ 111652-20-1 ]
[ 106-95-6 ]
C₁₄H₂₅NO₄ [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
98%		Example 12 (examples of the reaction formula (2)) [of 24] To potassium tert-butoxide (31.53g, 281.0mmol) in toluene (100 ml) was added dropwise at room temperature in N-Boc-glycine tert-butyl ester 10 (50.00g, 216 . 2mmol) in toluene (200 ml) solution, stirred for 30 minutes. Furthermore, to the reaction mixture, tetrabutylammonium iodide (7.985g, 21 . 62mmol) and allyl bromide (28.77g, 237 . 8mmol) in toluene (200 ml) solution was added. The resulting reaction mixture stirred at room temperature 2 hours, adding water (300 ml) the reaction stop, and then adding toluene (100 ml) and water (200 ml) and divide the liquid. Separating the water layer with toluene (200 ml) extraction, combined with the organic layer, use of saturated salt water (200 ml) cleaning, after separating organic layer, drying by using magnesium sulphate. Furthermore, after leaching magnesium sulfate, the organic layer of the resulting the distill goes the solvent, to obtain the target compound 15 (57.62g, 212 . 3mmol, yield 98%). Object 15 through the structure of1H-NMR identified.

Reference： [1]Patent: CN103068795,2016,B .Location in patent: Paragraph 0180; 0181; 0182; 0183; 0184; 0185

80
[ 111652-20-1 ]
2-{3-(N-t-butoxycarbonyl-N-t-butoxycarbonylmethylamino)-1-propynyl}-4-nitroaniline [ No CAS ]

Reference： [1]Patent: CN103068795,2016,B

81
[ 111652-20-1 ]
C₂₀H₃₃N₃O₄ [ No CAS ]

Reference： [1]Patent: CN103068795,2016,B
[2]Patent: CN103068795,2016,B

82
[ 111652-20-1 ]
C₂₀H₂₉N₃O₆ [ No CAS ]

Reference： [1]Patent: CN103068795,2016,B

83
[ 111652-20-1 ]
[ 106-96-7 ]
t-butyl N-propargylamino-N-t-butoxycarbonylacetate [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
88%		Example 3 (examples of the reaction formula (2)) [of 13] To N-Boc- glycine t-butyl ester 10 (150. 0 g, 0. 6485 mol) in toluene (550 mL) was added dropwise a solution of potassium tert-butoxide at room temperature (80. 05 g, 0. 7134 mol) in THF (550mL) suspension of the mixture at room temperature, stirred for 10 minutes. Subsequently, the resulting reaction mixture was ice-cooled, followed by addition of tetrabutylammonium iodide to the reaction mixture, (7.186 g, 0.01946 mol) and propargyl bromide (84.86 g, 0.7134 mol) in toluene (200 mL) was added. The reaction mixture was stirred at room temperature for 3 hours, was added 8% by weight of aqueous ammonium chloride solution (500mL of) to stop the reaction, the organic layer was separated. Then, the solvent was distilled off from the organic layer to obtain the target terminal acetylene compound 11 (153.4 g, 0·5695 mol, 88% yield).

Reference： [1]Patent: CN103068795,2016,B .Location in patent: Paragraph 0130; 0131; 0132; 0133; 0134; 0135; 0136

84
[ 31954-27-5 ]
[ 75-65-0 ]
[ 111652-20-1 ]

Yield	Reaction Conditions	Operation in experiment
74%	With FeIII-salen; In toluene; at 100℃; for 24h;	For the purpose of showing the further usefulness of the present catalyst, there was performed a synthesis of tert-butyl esters to which the existing catalytic transesterification reaction was hardly applicable. As a result of various investigations, as shown in Scheme 6, tert-butyl esters useful in organic synthetic chemistry were successfully obtained in satisfactory yields by using 5 equivalents of tert-butyl alcohol. The tert-butyl esters of the amino acid derivatives widely used in the peptide synthesis had also been successfully obtained in satisfactory yields, and hereafter the present catalyst is expected to be applied to various chiral amino acid derivatives. The present synthesis technique is regarded as a user friendly synthesis technique as compared with the existing synthesis method using isobutene, a gas. Because the application of tert-butyl alcohol was difficult in the case of the zinc cluster catalyst, it is suggested that the present catalyst is highly chemoselective and additionally highly active.

Reference： [1]Chemistry - A European Journal,2016,vol. 22,p. 12278 - 12281
[2]Patent: US2017/275241,2017,A1 .Location in patent: Paragraph 0134; 0135; 0142; 0143

85
[ 111652-20-1 ]
[ 589-15-1 ]
tert-butyl 2-((4-bromobenzyl)(tert-butoxycarbonyl)amino)acetate [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
66%		tert-Butyl 2-((tert-butoxycarbonyl)amino)acetate (1.85 g, 8.00 mmol) wasdissolved in DMF (40 mL) at 0 C. Sodium hydride (60% in mineral oil, 0.352 g, 8.80 mmol) was added portionwise, and the mixture was stirred for 15 mm at 0 C. A solutionof 1-bromo-4-(bromomethyl)benzene (2.0 g, 8.0 mmol) in DMF (10 mL) was added at 0C, and the reaction was stirred at rt for 3 days. The reaction was quenched with a saturated solution of NH4C1 at 0 C and diluted with EtOAc. The organic phase was washed with 10% aq. LiC1 solution, brine, and then dried over Na2504, filtered and concentrated. Chromatography on silica gel provided 260A (2. ig, 66%). MS(ESI) m/z287.8 (M-2t-Bu+H).

Reference： [1]Patent: WO2017/40449,2017,A1 .Location in patent: Paragraph 00594

86
[ 24424-99-5 ]
L-glycine tert butyl ester hydrochloride [ No CAS ]
[ 111652-20-1 ]

Reference： [1]Organic Syntheses,1993,vol. 71,p. 200 - 200

87
[ 4248-19-5 ]
[ 107-59-5 ]
[ 111652-20-1 ]

Yield	Reaction Conditions	Operation in experiment
	With dmap In dichloromethane at 20 - 55℃; for 4h; Inert atmosphere;	1 Example 1 Under the protection of nitrogen, mix 15.1g (0.1mol) tert-butyl chloroacetate, 11.1g (0.095mol) tert-butyl carbamate and 50mL dichloromethane, add 13.4g (0.11mol) slowly and dropwise at 20-25 The dichloromethane solution of DMAP was then heated to 50-55°C to react for 4 hours. After cooling to room temperature, water and citric acid were added to adjust pH=6-6.5. The organic phase was separated. The organic phase was washed with sodium bicarbonate and water each time. The phase is concentrated, dichloromethane brings water to KFRe-enter the filter cake into the reaction flask, add 100 mL of dichloromethane, add 30% aqueous sodium hydroxide solution dropwise to adjust the pH = 7.6-7.9 at a temperature of 15-25°C, extract with dichloromethane, combine the organic phases, and dry with anhydrous sodium sulfate. After the organic phase was concentrated and distilled under reduced pressure, 11.2 g of tert-butyl glycine was obtained with a yield of 85.3% and a GC purity of 99.3%

Reference： [1]Current Patent Assignee: NANJING APT BIOPHARMACEUTICAL - CN113603604, 2021, A Location in patent: Paragraph 0034-0036

88
[ 111652-20-1 ]
[ 6456-74-2 ]

Yield	Reaction Conditions	Operation in experiment
	With hydrogenchloride In dichloromethane at -5℃; for 0.333333h;	1-2 Example 2 Under the protection of nitrogen, mix 13.4g (0.1mol) tert-butyl fluoroacetate, 11.1g (0.095mol) tert-butyl carbamate and 80mL tetrahydrofuran, and slowly add 67.3g (0.12mol) 20% tert Potassium butoxide solution in tetrahydrofuran, then heat up 25-35°C to react for 2 hours, cool to room temperature, add water and acetic acid to adjust pH=6-6.5, separate the organic phase, wash the organic phase with sodium bicarbonate and water once, and concentrate the organic phase , Dichloromethane with water to KFRe-enter the filter cake into the reaction flask, add 100 mL of dichloromethane, add 30% aqueous sodium hydroxide solution dropwise to adjust the pH = 7.6-7.9 at a temperature of 15-25°C, extract with dichloromethane, combine the organic phases, and dry with anhydrous sodium sulfate. After the organic phase was concentrated, it was distilled under reduced pressure to obtain 11.4 g of tert-butyl glycine, with a yield of 86.7% and a GC purity of 99.4%.

Reference： [1]Current Patent Assignee: NANJING APT BIOPHARMACEUTICAL - CN113603604, 2021, A Location in patent: Paragraph 0034-0036; 0037-0039

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