129799-08-2|1-tert-Butyl 3-methyl piperazine-1,3-dicarboxylate| Ambeed

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Quality Control of [ 129799-08-2 ] Purity: 97% SDS Specification

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Product Details of [ 129799-08-2 ]

CAS No. :	129799-08-2
Formula :	C₁₁H₂₀N₂O₄
M.W :	244.29
SMILES Code :	O=C(N1CC(C(OC)=O)NCC1)OC(C)(C)C
MDL No. :	MFCD01632465
InChI Key :	QUKAHFCVKNRRBU-UHFFFAOYSA-N
Pubchem ID :	2756819

Safety of [ 129799-08-2 ]

GHS Pictogram:
Signal Word:	Warning
Hazard Statements:	H315-H319-H335
Precautionary Statements:	P261-P305+P351+P338

Computational Chemistry of [ 129799-08-2 ] Show Less

Physicochemical Properties

Num. heavy atoms	17
Num. arom. heavy atoms	0
Fraction Csp3	0.82
Num. rotatable bonds	5
Num. H-bond acceptors	5.0
Num. H-bond donors	1.0
Molar Refractivity	69.4
TPSA ? Topological Polar Surface Area: Calculated from Ertl P. et al. 2000 J. Med. Chem.	67.87 Å²

Lipophilicity

Log P_o/w (iLOGP)? iLOGP: in-house physics-based method implemented from Daina A et al. 2014 J. Chem. Inf. Model.	2.81
Log P_o/w (XLOGP3)? XLOGP3: Atomistic and knowledge-based method calculated by XLOGP program, version 3.2.2, courtesy of CCBG, Shanghai Institute of Organic Chemistry	0.41
Log P_o/w (WLOGP)? WLOGP: Atomistic method implemented from Wildman SA and Crippen GM. 1999 J. Chem. Inf. Model.	-0.39
Log P_o/w (MLOGP)? MLOGP: Topological method implemented from Moriguchi I. et al. 1992 Chem. Pharm. Bull. Moriguchi I. et al. 1994 Chem. Pharm. Bull. Lipinski PA. et al. 2001 Adv. Drug. Deliv. Rev.	0.22
Log P_o/w (SILICOS-IT)? SILICOS-IT: Hybrid fragmental/topological method calculated by FILTER-IT program, version 1.0.2, courtesy of SILICOS-IT, http://www.silicos-it.com	0.11
Consensus Log P_o/w? Consensus Log P_o/w: Average of all five predictions	0.63

Water Solubility

Log S (ESOL):? ESOL: Topological method implemented from Delaney JS. 2004 J. Chem. Inf. Model.	-1.28
Solubility	12.7 mg/ml ; 0.0521 mol/l
Class? Solubility class: Log S scale Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly	Very soluble
Log S (Ali)? Ali: Topological method implemented from Ali J. et al. 2012 J. Chem. Inf. Model.	-1.4
Solubility	9.68 mg/ml ; 0.0396 mol/l
Class? Solubility class: Log S scale Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly	Very soluble
Log S (SILICOS-IT)? SILICOS-IT: Fragmental method calculated by FILTER-IT program, version 1.0.2, courtesy of SILICOS-IT, http://www.silicos-it.com	-1.13
Solubility	18.2 mg/ml ; 0.0743 mol/l
Class? Solubility class: Log S scale Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly	Soluble

Pharmacokinetics

GI absorption? Gatrointestinal absorption: according to the white of the BOILED-Egg	High
BBB permeant? BBB permeation: according to the yolk of the BOILED-Egg	No
P-gp substrate? P-glycoprotein substrate: SVM model built on 1033 molecules (training set) and tested on 415 molecules (test set) 10-fold CV: ACC=0.72 / AUC=0.77 External: ACC=0.88 / AUC=0.94	No
CYP1A2 inhibitor? Cytochrome P450 1A2 inhibitor: SVM model built on 9145 molecules (training set) and tested on 3000 molecules (test set) 10-fold CV: ACC=0.83 / AUC=0.90 External: ACC=0.84 / AUC=0.91	No
CYP2C19 inhibitor? Cytochrome P450 2C19 inhibitor: SVM model built on 9272 molecules (training set) and tested on 3000 molecules (test set) 10-fold CV: ACC=0.80 / AUC=0.86 External: ACC=0.80 / AUC=0.87	No
CYP2C9 inhibitor? Cytochrome P450 2C9 inhibitor: SVM model built on 5940 molecules (training set) and tested on 2075 molecules (test set) 10-fold CV: ACC=0.78 / AUC=0.85 External: ACC=0.71 / AUC=0.81	No
CYP2D6 inhibitor? Cytochrome P450 2D6 inhibitor: SVM model built on 3664 molecules (training set) and tested on 1068 molecules (test set) 10-fold CV: ACC=0.79 / AUC=0.85 External: ACC=0.81 / AUC=0.87	No
CYP3A4 inhibitor? Cytochrome P450 3A4 inhibitor: SVM model built on 7518 molecules (training set) and tested on 2579 molecules (test set) 10-fold CV: ACC=0.77 / AUC=0.85 External: ACC=0.78 / AUC=0.86	No
Log Kp (skin permeation)? Skin permeation: QSPR model implemented from Potts RO and Guy RH. 1992 Pharm. Res.	-7.5 cm/s

Druglikeness

Lipinski? Lipinski (Pfizer) filter: implemented from Lipinski CA. et al. 2001 Adv. Drug Deliv. Rev. MW ≤ 500 MLOGP ≤ 4.15 N or O ≤ 10 NH or OH ≤ 5	0.0
Ghose? Ghose filter: implemented from Ghose AK. et al. 1999 J. Comb. Chem. 160 ≤ MW ≤ 480 -0.4 ≤ WLOGP ≤ 5.6 40 ≤ MR ≤ 130 20 ≤ atoms ≤ 70	None
Veber? Veber (GSK) filter: implemented from Veber DF. et al. 2002 J. Med. Chem. Rotatable bonds ≤ 10 TPSA ≤ 140	0.0
Egan? Egan (Pharmacia) filter: implemented from Egan WJ. et al. 2000 J. Med. Chem. WLOGP ≤ 5.88 TPSA ≤ 131.6	0.0
Muegge? Muegge (Bayer) filter: implemented from Muegge I. et al. 2001 J. Med. Chem. 200 ≤ MW ≤ 600 -2 ≤ XLOGP ≤ 5 TPSA ≤ 150 Num. rings ≤ 7 Num. carbon > 4 Num. heteroatoms > 1 Num. rotatable bonds ≤ 15 H-bond acc. ≤ 10 H-bond don. ≤ 5	0.0
Bioavailability Score? Abbott Bioavailability Score: Probability of F > 10% in rat implemented from Martin YC. 2005 J. Med. Chem.	0.55

Medicinal Chemistry

PAINS? Pan Assay Interference Structures: implemented from Baell JB. & Holloway GA. 2010 J. Med. Chem.	0.0 alert
Brenk? Structural Alert: implemented from Brenk R. et al. 2008 ChemMedChem	1.0 alert: heavy_metal
Leadlikeness? Leadlikeness: implemented from Teague SJ. 1999 Angew. Chem. Int. Ed. 250 ≤ MW ≤ 350 XLOGP ≤ 3.5 Num. rotatable bonds ≤ 7	No; 1 violation:MW<1.0
Synthetic accessibility? Synthetic accessibility score: from 1 (very easy) to 10 (very difficult) based on 1024 fragmental contributions (FP2) modulated by size and complexity penaties, trained on 12'782'590 molecules and tested on 40 external molecules (r² = 0.94)	2.98

Application In Synthesis of [ 129799-08-2 ]

* 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.

Downstream synthetic route of [ 129799-08-2 ]

[ 129799-08-2 ] Synthesis Path-Downstream 1~35

1
[ 58632-95-4 ]
[ 2758-98-7 ]
[ 129799-08-2 ]

References: [1]Bioorganic and Medicinal Chemistry Letters,1999,vol. 9,p. 1121 - 1126.

2
[ 590-86-3 ]
[ 129799-08-2 ]
[ 241499-34-3 ]

Yield	Reaction Conditions	Operation in experiment
7.0 g (90%)	palladium-carbon; In ethanol;	Step 5: The preparation of 4-(3-Methyl-butyl)-<strong>[129799-08-2]piperazine-1,3-dicarboxylic acid 1-tert-butyl ester 3-methyl ester</strong>: Piperazine-1,3-dicarboxylic acid 1-tert-butyl ester 3-methyl ester (6.0 g, 24.6 mmol) was treated with EtOH (100 mL), isovaleraldehyde (5.3 mL, 50 mmol), and 20% Pd/C (1.0 g), then shaken under an atmosphere of H2. The reaction was filtered and concentrated. The residue was chromatographed on silica gel eluding with 2:1 hexanes/EtOAC to give 7.0 g (90%) of the desired product as an oil. MS: 316 (M+1 for C16H30N2O4); colorless liquid; TLC: SiO2, Rf0.8 (50% hexanes/EtOAc);

References: [1]Bioorganic and Medicinal Chemistry Letters,1999,vol. 9,p. 1121 - 1126.
[2]Patent: US6251919,2001,B1 .

3
[ 129799-08-2 ]
[ 280752-62-7 ]
[ 280749-40-8 ]

References: [1]Journal of Medicinal Chemistry,2001,vol. 44,p. 2913 - 2920.

4
[ 129799-08-2 ]
S-(-)-piperazine-2-carboxylic acid dihydrochloride [ No CAS ]
(R)-piperazine-2-carboxylic acid dihydrochloride [ No CAS ]

References: [1]Enantiomer,2001,vol. 6,p. 343 - 345.

5
[ 128019-59-0 ]
[ 74-88-4 ]
[ 129799-08-2 ]

References: [1]Enantiomer,2001,vol. 6,p. 343 - 345.

6
[ 4530-20-5 ]
[ 129799-08-2 ]
4-tert-butoxycarbonylaminoacetyl-piperazine-1,3-dicarboxylic acid 1-tert-butyl ester 3-methyl ester [ No CAS ]

References: [1]Bioorganic and Medicinal Chemistry Letters,2003,vol. 13,p. 4241 - 4244.

7
[ 126937-42-6 ]
[ 129799-08-2 ]

Yield	Reaction Conditions	Operation in experiment
95%	With hydrogen;palladium 10% on activated carbon; In methanol; at 20℃; for 3h;	Step 3: 1-ferf-butyl 3-methyl piperazine-l,3-dicarboxylate (A3); 10% Pd-C (0.2 eq) was added to a stirred RT 0.1 M solution of A2 in MeOH and the mixture was stirred under an H2 atmosphere at RT for 3 h. The mixture was filtered, washing with MeOH, and the filtrate was evaporated under reduced pressure to give the title compound in 95 % yield. 1H NMR (400 MHz, CDCl3, 300K) delta 4.02 (IH, m), 3.74 (3H, s), 3.70 (IH, m), 3.43 (IH, m), 3.20 (IH, m), 3.04 (2H, m), 2.75 (IH, m), 2.14 (IH, m), 1.47 (9H, s). MS (ES+) CnH20N2O4 requires 244, found: 267 (M+Na)+.
	With hydrogen;palladium 10% on activated carbon; In ethanol; for 18h;	A solution of Intermediate 1 (1.0 g, 2.64 mmol) in ethanol (15 mL) was added under a nitrogen atmosphere to wetted palladium, 10 wt. % on activated carbon (0.2 g). The reaction mixture was placed under an atmosphere of hydrogen and stirred vigorously for 18 hours. The mixture was filtered through Celite under a nitrogen atmosphere and the filtrate was evaporated to give the title compound as an oil. MS calcd for (CllH2oN204 + H) + : 245. Found: (M+H) + = 245.
	In methanol; palladium-carbon;	Step B Methyl 4-tert-butoxycarbonylpiperazine-2-carboxylate A solution of the product from step A in methanol was hydrogenated at 60 psi in the presence of 10% Pd/C (0.250 g) for 24h. The catalyst was filtered and the methanol evaporated to yield the title compound as an oil (0.91 g).

		A. Piperazine-1.3-dicarboxylic acid 1-tert-butyl ester 3-methyl ester According to General Procedure F, piperazine-1,2,4-tricarboxylic acid 1-benzyl ester 4-tert-butyl ester 2-methyl ester (3.0 g, 7.0 mmol) was deprotected to give the title compound of part 5-A (1.8 g, 94%: +APcl MS (M+H)+ 245; 1H NMR=400 MHz (CDCl3) iota: (Me, s, 3H), 3.43 (dd, 1H), 2.73 (t, 1H), 1.45 (BOC, s, 9H).
	With palladium 10% on activated carbon; hydrogen; In methanol; under 15001.5 Torr;	1-benzyl 4-tert-butyl 2-methyl piperazine-1,2,4-tricarboxylate (10.0 g, 73.0 mmol) was dissolved in 150 ml of methanol and eluted over a cartridge of 10% PdJC charged with H2 at a pressure of 20 bar. The eluent was then concentrated in vacuo to afford the crude desired product.
6.0 g (99%)	palladium-carbon; In methanol;	Step 4: The preparation of piperazine-1,3-dicarboxylic acid 1-tert-butyl ester 3-methyl ester: Piperazine-1,2,4-tricarboxylic acid, 4-(1,1-dimethylethyl) 2-methyl 1-(phenylmethyl) ester (9.0 g, 23.8 mmol) was treated with MeOH (100 mL) and 20% Pd/C (1.0 g) and shaken under an atmosphere of H2. The reaction was filtered and concentrated to give 6.0 g (99%) of the desired product. MS: 245 (M+1 for C11H20N2O4).

References: [1]Patent: WO2010/23480,2010,A1 .Location in patent: Page/Page column 44.
[2]Bioorganic and Medicinal Chemistry Letters,2003,vol. 13,p. 4241 - 4244.
[3]Patent: WO2005/79799,2005,A1 .Location in patent: Page/Page column 18.
[4]Patent: US5736539,1998,A .
[5]Patent: US6251902,2001,B1 .
[6]Patent: WO2016/112284,2016,A1 .Location in patent: Page/Page column 190.
[7]Patent: US6251919,2001,B1 .

8
[ 108-37-2 ]
[ 129799-08-2 ]
[ 871338-85-1 ]

Yield	Reaction Conditions	Operation in experiment
21%	With caesium carbonate;tris-(dibenzylideneacetone)dipalladium(0); 2,2'-bis-(diphenylphosphino)-1,1'-binaphthyl; In toluene; at 100℃; for 42h;	To 1-(1,1-dimethylethyl) 3-methyl piperazine-1,3-dicarboxylate (1.00g, 4.09 mmol) in dry toluene (15 mL) was added 3-bromo-chlorobenzene (653 mg, 3.41 mmol), Pd2(dba)3 (93.0 mg, 0.102 mmol), BINAP (191 mg, 0.307 mmol), and cesium carbonate (1.11 g, 4.77 mmol). The reaction mixture was stirred at 100 C for 42 h, then cooled to room temperature and filtered through celite. The filter cake was washed with ethanol, and the filtrate was concentrated. Column chromatography on silica (hexanes:ethyl acetate 3: 1) provided 1-(1,1-dimethylethyl) 3-methyl 4-(3-chlorophenyl)piperazine-1,3- dicarboxylate (310 mg, 21% yield) as a colorless oil. ¹H NMR (400 MHz, CDC13) 8 7.20- 7.13 (t, 1H), 6.84-6.79 (m, 2H), 6.73-6.78 (d, 1H), 4.63-4.50 (br s, 1H), 4.41-4.32 (br s, 1H), 4.24-4.02 (br s, 2H), 3.71-3.65 (s, 3H), 3.55-3.46 (br s, 1H), 3.42-3.26 (br s, 1H), 3.16-2.97 (br s, 1H), 1.49-1.42 (s, 9H); MS (ESI) for C17H23ClN204: 355 (MH(at)).

References: [1]Patent: WO2005/117909,2005,A2 .Location in patent: Page/Page column 103.

9
[ 2762-32-5 ]
[ 129799-08-2 ]

References: [1]Bioorganic and Medicinal Chemistry Letters,2003,vol. 13,p. 4241 - 4244.
[2]Bioorganic and Medicinal Chemistry Letters,1999,vol. 9,p. 1121 - 1126.
[3]Patent: US6251919,2001,B1 .

10
[ 24424-99-5 ]
[ 129799-08-2 ]

References: [1]Bioorganic and Medicinal Chemistry Letters,2003,vol. 13,p. 4241 - 4244.
[2]Enantiomer,2001,vol. 6,p. 343 - 345.

11
[ 126937-41-5 ]
[ 129799-08-2 ]

References: [1]Bioorganic and Medicinal Chemistry Letters,2003,vol. 13,p. 4241 - 4244.
[2]Patent: US6251919,2001,B1 .

12
[ 128019-59-0 ]
[ 129799-08-2 ]

References: [1]Bioorganic and Medicinal Chemistry Letters,2003,vol. 13,p. 4241 - 4244.

13
[ 129799-08-2 ]
[ 649561-35-3 ]

References: [1]Bioorganic and Medicinal Chemistry Letters,2003,vol. 13,p. 4241 - 4244.

14
[ 129799-08-2 ]
4-tert-butoxycarbonylaminoacetyl-3-[3-phenyl-1-(quinolin-3-ylcarbamoyl)-propylcarbamoyl]-piperazine-1-carboxylic acid tert-butyl ester [ No CAS ]

References: [1]Bioorganic and Medicinal Chemistry Letters,2003,vol. 13,p. 4241 - 4244.

15
[ 129799-08-2 ]
1-(2-Amino-acetyl)-piperazine-2-carboxylic acid [(R)-3-phenyl-1-(quinolin-3-ylcarbamoyl)-propyl]-amide; compound with trifluoro-acetic acid [ No CAS ]

References: [1]Bioorganic and Medicinal Chemistry Letters,2003,vol. 13,p. 4241 - 4244.

16
[ 129799-08-2 ]
(2-isopropylphenyl)[2-nitro-4-(E-((2-carbomethoxypiperazin-1-yl)carbonyl)ethenyl)phenyl]sulfide [ No CAS ]

References: [1]Journal of Medicinal Chemistry,2001,vol. 44,p. 2913 - 2920.

17
[ 98-97-5 ]
[ 129799-08-2 ]

References: [1]Bioorganic and Medicinal Chemistry Letters,1999,vol. 9,p. 1121 - 1126.
[2]Patent: US6251919,2001,B1 .

18
[ 129799-08-2 ]
[ 241499-35-4 ]

References: [1]Bioorganic and Medicinal Chemistry Letters,1999,vol. 9,p. 1121 - 1126.

19
[ 129799-08-2 ]
[ 241499-37-6 ]

References: [1]Bioorganic and Medicinal Chemistry Letters,1999,vol. 9,p. 1121 - 1126.

20
[ 129799-08-2 ]
[ 241499-36-5 ]

References: [1]Bioorganic and Medicinal Chemistry Letters,1999,vol. 9,p. 1121 - 1126.

21
[ 129799-08-2 ]
3-(4-benzyloxy-phenyl)-2-[4-methyl-1-(3-methyl-butyl)-piperazine-2-carbonyl]-amino}-propionic acid tert-butyl ester [ No CAS ]

References: [1]Bioorganic and Medicinal Chemistry Letters,1999,vol. 9,p. 1121 - 1126.

22
[ 35291-92-0 ]
[ 129799-08-2 ]
[ 863329-79-7 ]

Yield	Reaction Conditions	Operation in experiment
	With triethylamine; In dichloromethane; at 20℃; for 18h;	To a solution of Intermediate 2 (1.0 g, 4.1 mmol) in anhydrous dichloromethane (40 mL) was added triethylamine (0.82 mL, 5.9 mmol) and 3-methoxy-4-tert-butylbenzoyl chloride* (1.11 g, 4.9 mmol). The resultant mixture was stirred at ambient temperature for 18 hours and washed with water. The organic phase was separated and evaporated to a gum, then purified by chromatography over silica gel using cyclohexane-ethyl acetate (4: 1, 3: 1 and then 2: 1 v/v) as eluent. The fractions containing the desired product were combined and evaporated to give the title compound as an amorphous solid. MS calcd for (C23H34N206 + H) + : 435. Found: (M+H) + = 435. * Prepared from 3-methoxy-4-tert-butylbenzoic acid (J. Org. Chem. (1961) 26,1732) using thionyl chloride.

References: [1]Patent: WO2005/79799,2005,A1 .Location in patent: Page/Page column 18.

23
[ 392330-28-8 ]
[ 129799-08-2 ]
[ 849545-59-1 ]

Yield	Reaction Conditions	Operation in experiment
	With benzotriazol-1-ol; 1,2-dichloro-ethane; triethylamine; In dichloromethane; at 0 - 20℃; for 16h;	1-tert-Butyl 3-methyl piperazine-1,3-dicarboxylate (JP-W No. 3-232864: 5.0 g) was dissolved in dichloromethane (20 mL), and triethylamine (3.8 mL) was added thereto. With ice cooling, 3-((6-chloro-2-naphthyl)sulfonyl)propionic acid (8.0 g), HOBt (4.5 g) and WSC (5.7 g) were added thereto, and the mixture was mixed at room temperature for 16 hours. The reaction solution was basified with an aqueous potassium carbonate solution, then extracted with chloroform, and the extract was dried over anhydrous magnesium sulfate. The solvent was distilled off to give the title compound (8.7 g) as a pale brown oily matter. NMR (CDCl3) delta: 1.38 (9H, s), 2.85-3.01 (4H, m), 3.65 (3H, m), 3.50-3.61 (4H, m), 3.97-4.15 (1.3H, m), 4.25-4.34 (0.7H, m), 4.48-4.70 (0.7H, m), 4.92-4.96 (1.3H, m), 7.59 (1H, dd, J = 2.1, 9.0), 7.90-7.94 (4H, m), 8.46 (1H, s).

References: [1]Patent: EP1669352,2006,A1 .Location in patent: Page/Page column 46.

24
[ 849547-58-6 ]
[ 129799-08-2 ]
tert-butyl 4-(((2Z)-3-methyl-2-(methylimino)-2,3-dihydro-1,3-thiazol-4-yl)methyl)-3-oxopiperazine-1-carboxylate [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	With potassium carbonate; In N,N-dimethyl-formamide; at 80℃;	1-tert-Butyl 3-methyl piperazine-1,3-dicarboxylate (1.5 g) was dissolved in DMF (50 mL). Potassium carbonate (1.7 g) and N-(4-chloromethyl-3-methyl-1,3-thiazol-2(3H)-ylidene)-N-methylamine hydrochloride (1.4 g) were added thereto, and the mixture was mixed at 80C overnight. The solvent was distilled off, the residue was poured into water, extracted with a mixed solution of chloroform-methanol, and the extract was dried over anhydrous magnesium sulfate. The solvent was distilled off to give tert-butyl 4-(((2Z)-3-methyl-2-(methylimino)-2,3-dihydro-1,3-thiazol-4-yl)methyl)-3-oxopiperazine-1-carboxylate (1.2 g) as a pale brown oily matter. The resulting oily matter was dissolved in trifluoroacetic acid (10 mL) and mixed at room temperature for 1 hour. The mixture was dissolved in dichloromethane (50 mL), and triethylamine (0.87 mL) was added thereto. With ice cooling, 3-((6-chloro-2-naphthyl)sulfonyl)propionic acid (0.97 g), HOBt (0.53 g) and WSC (0.65 g) were added thereto, and the mixture was mixed at room temperature for 16 hours. The reaction solution was basified with an aqueous potassium carbonate solution, then extracted with chloroform, and the extract was dried over anhydrous magnesium sulfate. The solvent was distilled off, and the residue was purified with a basic silica gel column to give the title compound (1.8 g) as a white powder. NMR (CDCl3) delta: 2.38-2.52 (1H, m), 2.83-2.91 (3.7H, m), 2.94 (3H, s), 3.23-3.40 (3.7H, m), 3.29 (3H, s), 3.48-3.66 (6.3H, m), 4.06-4.29 (1H, m), 4.77-4.96 (0.3H, m), 5.71 (0.3H, s), 7.73 (0.7H, s), 7.49-7.55 (1H, m), 7.88-7.94 (4H, m), 8.43 (1H, m).

References: [1]Patent: EP1669352,2006,A1 .Location in patent: Page/Page column 48.

25
[ 66-77-3 ]
[ 129799-08-2 ]
methyl 4-tert-butoxycarbonyl-1-(1-naphthylmethyl)-piperazine-2-carboxylate [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	With sodium cyanoborohydride; In methanol; hexane;	Step C Methyl 4-tert-butoxycarbonyl-1-(1-naphthylmethyl)-piperazine-2-carboxylate The product from Step B was dissolved in methanol (20 mL) with naphthalene-1-carboxaldehyde (0.67 mL, 4.7 mmol), sodium cyanoborohydride (0.350 g, 5.6 mmol) at pH 6 (adjusted with acetic acid) and the reaction stirred overnight. The solvent was evaporated and the residue partitioned between ethyl acetate and saturated sodium bicarbonate. The organic phase was washed with saturated sodium chloride solution and dried over magnesium sulfate. The crude product was chromatographed on silica gel with ethyl acetate in hexane, and the title compound isolated as an oil. NMR (CDCl3, 300 MHz) d 8.34 (1H, d, J=7 Hz), 7.85 (1H, dm, J=7 Hz), 7.79 (1H, m), 7.51 (2H, m), 7.39 (2H, m), 4.34 (1H, d, J=12 Hz), 3.98 (1H, br s), 3.91 (1H, dd, J=12, 6 Hz), 3.75 (3H, s), 3.60 (1H, br s), 3.44 (1H, d, J=12 Hz), 3.27 (1H, t, J=3 Hz), 3.19 (1H, d, J=12 Hz), 3.09 (1H, td, J=10, 3 Hz), 2.42 (1H, br s), 1.44 (9H, s).

References: [1]Patent: US5736539,1998,A .

26
[ 24424-99-5 ]
[ 122323-88-0 ]
[ 129799-08-2 ]

Yield	Reaction Conditions	Operation in experiment
	With triethylamine; In dichloromethane;	REFERENCE EXAMPLE 16 A solution of di-tert-butyl dicarbonate (5.0 g) in dichloromethane (30 ml) is added dropwise, taking one hour at 0 C. while stirring, to a mixture of methyl piperazine-2-carboxylate dihydrochloride (5.0 g), triethylamine (7 g) and dichloromethane (70 ml). The reaction mixture is poured into ice-water and extracted with dichloromethane. The organic layer is washed with water and dried, then the solvent is distilled off under reduced pressure. The residue is purified by means of a silica gel column chromatography (eluent, dichloromethane:acetone:ethanol =5:5:1) to afford methyl 4-tert-butoxycarbonylpiperazine-2-carboxylate as a colorless oily product (4.9 g).
	With triethylamine; In dichloromethane;	Reference Example 16 A solution of di-tert-butyl dicarbonate (5.0 g) in dichloromethane (30 ml) is added dropwise, taking one hour at 0 C while stirring, to a mixture of methyl piperazine-2-carboxylate dihydrochloride (5.0 g), triethylamine (7 g) and dichloromethane (70 ml). The reaction mixture is poured into ice-water and extracted with dichloromethane. The organic layer is washed with water and dried, then the solvent is distilled off under reduced pressure. The residue is purified by means of a silica gel column chromatography (eluent, dichloromethane:acetone:ethanol = 5:5:1) to afford methyl 4-tert-butoxycarbonylpiperazine-2-carboxylate as a colorless oily product (4.9 g).

References: [1]Patent: US4997836,1991,A .
[2]Patent: EP368670,1990,A1 .

27
[ 129799-08-2 ]
[ 3840-30-0 ]
methyl 4-tert-butoxycarbonyl-1-(3,4,5-trimethoxy-benzyl)piperazine-2-carboxylate [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	With potassium carbonate; In water; acetonitrile;	REFERENCE EXAMPLE 19 A mixture of methyl 4-(tert-butoxycarbonyl)piperazine-2-carboxylate (3.5 g) obtained in Reference Example 16, 3,4,5-trimethoxybenzyl chloride (4.6 g), potassium carbonate (6.0 g) and acetonitrile (80 ml) is refluxed by heating for 10 hours while stirring. The reaction mixture is concentrated under reduced pressure. The concentrate is added to water and extracted with ethyl acetate. The organic layer is washed with water and dried, then the solvent is distilled off under reduced pressure. The residue is purified by means of a silica gel column chromatography (hexane:ethyl acetate =3:2) to afford methyl 4-tert-butoxycarbonyl-1-(3,4,5-trimethoxy-benzyl)piperazine-2-carboxylate as a colorless oily product (5.2 g).
	With potassium carbonate; In water; acetonitrile;	Reference Example 19 A mixture of methyl 4-(tert-butoxycarbonyl)piperazine-2-carboxylate (3.5 g) obtained in Reference Example 16, 3,4,5-trimethoxybenzyl chloride (4.6 g), potassium carbonate (6.0 g) and acetonitrile (80 ml) is refluxed by heating for 10 hours while stirring. The reaction mixture is concentrated under reduced pressure. The concentrate is added to water and extracted with ethyl acetate. The organic layer is washed with water and dried, then the solvent is distilled off under reduced pressure. The residue is purified by means of a silica gel column chromatography (hexane:ethyl acetate = 3:2) to afford methyl 4-tert-butoxycarbonyl-1-(3,4,5-trimethoxybenzyl)piperazine-2-carboxylate as a colorless oily product (5.2 g).

References: [1]Patent: US4997836,1991,A .
[2]Patent: EP368670,1990,A1 .

28
[ 16817-43-9 ]
[ 129799-08-2 ]
4-(4-chloro-3-methoxy-phenyl)-piperazine-1,3-dicarboxylic acid 1-tert-butyl ester 3-methyl ester [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
15%		To a vial containing piperazine-l,3-dicarboxylic acid 1-tert-butyl ester 3-methyl ester (907 mg, 4.04 mmol), was added 4-bromo-l-chloro-2-methoxybenzene (913 mg, 4.12 mmol), palladium acetate (33 mg, 0.14 mmol) and 2-(di-tert- butylphosphino)biphenyl (88 mg, 0.29 mmol). The vial was evacuated and back-filled with nitrogen and to it was added toluene (2 mL). The reaction mixture was heated to 80 0C for 5 min to give a homogeneous solution. Upon cooling to room temperature, sodium tert- butoxide (557 mg, 5.80 mmol) was added to the reaction solution. The resultant mixture was again heated to 80 0C. After 4 h, the reaction mixture was cooled to room temperature, then diluted with EtOAc (10 mL) and hexanes (10 mL). The resultant solution was filtered through celite, and the filtrate concentrated in vacuo and purified by silica gel flash chromatography (30 g) (20% EtOAc/Hexanes) to afford 4-(4-chloro-3- methoxyphenyl)piperazine-l,3-dicarboxylic acid 1-tert-butyl ester 3-methyl ester (63) (239 mg, 15% yield): HPLC retention time = 2.72 minutes. MS (ES) [M+H]+ expected 385.2, found 385.1.

References: [1]Patent: WO2007/22257,2007,A2 .Location in patent: Page/Page column 86-87.

29
[ 129799-08-2 ]
trans 2-phenylcyclopropyl isocyanate [ No CAS ]
C₂₁H₂₉N₃O₅ [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	In toluene; at 20℃;	Step 4: tert-butyi l,3-dioxo-2-[tralpha/?5-2-phenylcyclopropyllhexahydroimidazo[l,5-alphalpyrazine- 7(lH)-carboxylate (A4); To A3 in toluene (0.4M) was added dropwise trans-2-phenylcyclopropyl isocyanate (1.05 eq.). The mixture was stirred O/N at rt. DIPEA (1.5 eq.) was added and the mixture refluxed for 20 h. The organic phase was washed with phosphate buffer (2 x 200 mL, 0.75 M NaH2PO4, pH ~ 4.5) and the solvent removed under reduced pressure. The residue was purified by column chromatography on silica gel, eluting with 20-100% EtO Ac/petroleum ether to give the title compound in 60 % yield. MS (ES+) C20H25N3O4 requires 371, found: 394 (M+Na)+.

References: [1]Patent: WO2010/23480,2010,A1 .Location in patent: Page/Page column 44.

30
[ 111333-97-2 ]
[ 129799-08-2 ]
[ 1108698-35-6 ]

Yield	Reaction Conditions	Operation in experiment
	In dichloromethane; at 20℃;Inert atmosphere;	EXAMPLE 1; 2-tert-Butyl 8-methyl 6-[(1S,2R)-1-benzyl-2-hydroxy-3-({1-[3-(trifluoromethyl)phenyl]cyclopropyl}amino)propyl]carbamoyl}-3,4-dihydropyrrolo[1,2-a]pyrazine-2,8(1H)-dicarboxylate; The preparation of pentafluorophenyl formate is described in the literature (Lajos Kisfaludy et al., Synthesis 1987, 5, 510).1.1: 1-tert-Butyl 3-methyl 4-formylpiperazine-1,3-dicarboxylate; 10 g of 2-methoxycarbonyl-4-N-tert-butyl piperazine are dissolved in 25 cm3 of dichloromethane under an inert atmosphere at a temperature close to 20 C. The pentafluorophenyl formate solution obtained in the preceding step is added dropwise at a temperature close to 20 C. Stirring is continued for 1 h 30 min after the end of the addition. The reaction mixture is concentrated using a rotary evaporator under reduced pressure (5 kPa). The yellow-orange oil obtained is purified by flash chromatography through a silica cartridge (column: 700 g; particle size: 40-60 mum; flow rate: 80 cm3/min; eluent: 30% cyclohexane/70% ethyl acetate). After concentrating the fractions under reduced pressure (5 kPa), 10.5 g of 1-tert-butyl 3-methyl 4-formylpiperazine-1,3-dicarboxylate are obtained in the form of a pale yellow oil.NMR: for this batch, a 50%-50% resolution of rotamers is observed with:1.38 (s, 4.5H); 1.39 (s, 4.5H); from 2.62 to 2.93 (m, 1.5H); 3.08 (m, 1H); 3.26 (partially masked m, 0.5H); 3.64 (partially masked m, 0.5H); 3.68 (s, 1.5H); 3.69 (s, 1.5H); 3.90 (m, 1H); 4.02 (m, 0.5H); 4.36 (broad d, J=13.5 Hz, 0.5H); 4.42 (broad d, J=13.5 Hz, 0.5H); 4.71 (broad d, J=4.5 Hz, 0.5H); 4.89 (broad d, J=4.5 Hz, 0.5H); 8.09 (s, 0.5H); 8.16 (s, 0.5H).

References: [1]Patent: US2010/197668,2010,A1 .Location in patent: Page/Page column 7.

31
[ 129799-08-2 ]
C₁₅H₁₉N₃O [ No CAS ]

References: [1]Bioorganic and Medicinal Chemistry Letters,2011,vol. 21,p. 4422 - 4428.

32
[ 129799-08-2 ]
C₂₈H₂₈N₄O₂ [ No CAS ]

References: [1]Bioorganic and Medicinal Chemistry Letters,2011,vol. 21,p. 4422 - 4428.

33
[ 129799-08-2 ]
C₁₃H₂₂N₂O₆ [ No CAS ]

References: [1]Bioorganic and Medicinal Chemistry Letters,2011,vol. 21,p. 4422 - 4428.

34
[ 129799-08-2 ]
C₂₂H₃₁N₃O₅ [ No CAS ]

References: [1]Bioorganic and Medicinal Chemistry Letters,2011,vol. 21,p. 4422 - 4428.

35
[ 129799-08-2 ]
C₂₁H₂₇N₃O₄ [ No CAS ]

References: [1]Bioorganic and Medicinal Chemistry Letters,2011,vol. 21,p. 4422 - 4428.

Historical Records

Technical Information

• Acyl Group Substitution • Bouveault-Blanc Reduction • Catalytic Hydrogenation • Chan-Lam Coupling Reaction • Complex Metal Hydride Reductions • Ester Cleavage • Hydride Reductions • Lawesson's Reagent • Preparation of Amines • Reactions of Amines • Reactions with Organometallic Reagents • Specialized Acylation Reagents-Carbodiimides and Related Reagents • Specialized Acylation Reagents-Ketenes

Related Functional Groups of
[ 129799-08-2 ]

Amides

A132307 [252990-05-9]

1-(tert-Butyl) 2-methyl (R)-piperazine-1,2-dicarboxylate

Similarity: 1.00

A137804 [314741-39-4]

(S)-1-tert-Butyl 3-methyl piperazine-1,3-dicarboxylate

Similarity: 1.00

A177962 [796096-64-5]

(S)-1-tert-Butyl 2-methyl piperazine-1,2-dicarboxylate

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A185926 [438631-77-7]

(R)-1-tert-Butyl 3-methyl piperazine-1,3-dicarboxylate

Similarity: 1.00

A256444 [129799-15-1]

1-(tert-Butyl) 2-methyl piperazine-1,2-dicarboxylate

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Esters

A132307 [252990-05-9]

1-(tert-Butyl) 2-methyl (R)-piperazine-1,2-dicarboxylate

Similarity: 1.00

A137804 [314741-39-4]

(S)-1-tert-Butyl 3-methyl piperazine-1,3-dicarboxylate

Similarity: 1.00

A177962 [796096-64-5]

(S)-1-tert-Butyl 2-methyl piperazine-1,2-dicarboxylate

Similarity: 1.00

A185926 [438631-77-7]

(R)-1-tert-Butyl 3-methyl piperazine-1,3-dicarboxylate

Similarity: 1.00

A256444 [129799-15-1]

1-(tert-Butyl) 2-methyl piperazine-1,2-dicarboxylate

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Related Parent Nucleus of
[ 129799-08-2 ]

Piperazines

A132307 [252990-05-9]

1-(tert-Butyl) 2-methyl (R)-piperazine-1,2-dicarboxylate

Similarity: 1.00

A137804 [314741-39-4]

(S)-1-tert-Butyl 3-methyl piperazine-1,3-dicarboxylate

Similarity: 1.00

A177962 [796096-64-5]

(S)-1-tert-Butyl 2-methyl piperazine-1,2-dicarboxylate

Similarity: 1.00

A185926 [438631-77-7]

(R)-1-tert-Butyl 3-methyl piperazine-1,3-dicarboxylate

Similarity: 1.00

A256444 [129799-15-1]

1-(tert-Butyl) 2-methyl piperazine-1,2-dicarboxylate

Similarity: 1.00

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CAS No.: 129799-08-2

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