18650-39-0|Methyl (S)-piperidine-2-carboxylate hydrochloride| Ambeed

CAS No. :	18650-39-0
Formula :	C₇H₁₄ClNO₂
M.W :	179.64
SMILES Code :	O=C([C@H]1NCCCC1)OC.[H]Cl
MDL No. :	MFCD00672366
InChI Key :	APCHKWZTSCBBJX-RGMNGODLSA-N
Pubchem ID :	13246232

Safety of [ 18650-39-0 ]

GHS Pictogram:
Signal Word:	Warning
Hazard Statements:	H302-H315-H319-H335
Precautionary Statements:	P261-P305+P351+P338

Computational Chemistry of [ 18650-39-0 ] Show Less

Physicochemical Properties

Num. heavy atoms	11
Num. arom. heavy atoms	0
Fraction Csp3	0.86
Num. rotatable bonds	2
Num. H-bond acceptors	3.0
Num. H-bond donors	1.0
Molar Refractivity	48.62
TPSA ? Topological Polar Surface Area: Calculated from Ertl P. et al. 2000 J. Med. Chem.	38.33 Å²

Lipophilicity

Log P_o/w (iLOGP)? iLOGP: in-house physics-based method implemented from Daina A et al. 2014 J. Chem. Inf. Model.	0.0
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	1.1
Log P_o/w (WLOGP)? WLOGP: Atomistic method implemented from Wildman SA and Crippen GM. 1999 J. Chem. Inf. Model.	0.72
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.	0.69
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	0.9
Consensus Log P_o/w? Consensus Log P_o/w: Average of all five predictions	0.68

Water Solubility

Log S (ESOL):? ESOL: Topological method implemented from Delaney JS. 2004 J. Chem. Inf. Model.	-1.51
Solubility	5.49 mg/ml ; 0.0306 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.	-1.5
Solubility	5.71 mg/ml ; 0.0318 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	-1.14
Solubility	13.0 mg/ml ; 0.0723 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	Yes
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.	-6.61 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	1.0
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	0.0 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)	1.98

Application In Synthesis of [ 18650-39-0 ]

* 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 [ 18650-39-0 ]

[ 18650-39-0 ] Synthesis Path-Downstream 1~55

1
[ 67-56-1 ]
[ 535-75-1 ]
[ 18650-39-0 ]

References: [1]Tetrahedron Letters,1989,vol. 30,p. 919 - 922.

2
[ 67-56-1 ]
[ 15912-30-8 ]
[ 18650-39-0 ]

References: [1]Journal of Medicinal Chemistry,1981,vol. 24,p. 692 - 698.

3
[ 37553-65-4 ]
[ 18650-39-0 ]
[ 87876-44-6 ]

References: [1]Liebigs Annalen der Chemie,1983,vol. NO. 9,p. 1541 - 1550.

4
[ 72228-25-2 ]
[ 18650-39-0 ]
N-diazoacetyl (S)-pipecolonic acid methyl ester [ No CAS ]

References: [1]Tetrahedron Letters,1988,vol. 29,p. 4481 - 4484.

5
[ 18650-39-0 ]
C₁₅H₂₇NO₅ [ No CAS ]
[ 133285-87-7 ]
[ 133285-48-0 ]

References: [1]Acta Crystallographica Section B: Structural Science,1991,vol. 47,p. 92 - 97.
[2]Acta Crystallographica Section B: Structural Science,1991,vol. 47,p. 92 - 97.

6
[ 18650-39-0 ]
(4R,5S,7R,8S,10R)-7-Benzyloxymethyl-8-methoxy-2,2,10-trimethyl-1,3,6-trioxa-spiro[4.5]decane-4-carbonyl chloride [ No CAS ]
[ 123492-32-0 ]

References: [1]Tetrahedron Letters,1989,vol. 30,p. 919 - 922.

7
[ 18650-39-0 ]
phenylmagnesium bromide [ No CAS ]
[ 18752-03-9 ]

References: [1]Tetrahedron Letters,1990,vol. 31,p. 2341 - 2344.

8
[ 18650-39-0 ]
<*>Glu-His-N3 [ No CAS ]
[ 57818-00-5 ]

References: [1]Journal of Medicinal Chemistry,1981,vol. 24,p. 692 - 698.

9
[ 18650-39-0 ]
[ 50439-81-1 ]
[ 77897-81-5 ]

References: [1]Journal of Medicinal Chemistry,1981,vol. 24,p. 692 - 698.

10
[ 18650-39-0 ]
[ 19889-77-1 ]

References: [1]Tetrahedron Letters,1991,vol. 32,p. 7183 - 7186.

11
[ 67-56-1 ]
[ 3105-95-1 ]
[ 18650-39-0 ]

Yield	Reaction Conditions	Operation in experiment
92%	With thionyl chloride; at 0 - 20℃;	(S)-Piperidme-2-carboxylic acid (10.00 g, 77.46 mmol) in methanol (200ml) at 0°Cwas added thionyl chloride (15.0 ml, 205.61 mmol) under Ar. The mixture was stirred at 0°C for 30 min, then RT overnight, evaporated and crystallized with EtOH to afford the title product (9.90 g, 92percent yield). EIMS m/z 144.1 ( \| M ]++I I ).
79.1%	With thionyl chloride; at 0 - 70℃; for 4h;	To a solution of (i)-piperidine-2-carboxylic acid ( 10.0 g. 77.4 mmol) in MeOH (50 mL) was added thionyl chloride (8.5 mL, 1 17.2 mmol) dropwise at 0 °C. The mixture was stirred at 0 °C for 1 hr and at 70 °C for another 3 hrs. After the reaction was completed, the mixture was concentrated in vacuo to give the title compound as a white solid (11.0 g, 79.1percent). The compound was characterized by the following spectroscopic data: MS (ESI, pos.ion) m/z: 144.1 [M+H] +; NMR (400 MHz, CDC13) delta (ppm): 5.02 (br, 1 H), 4.00 (br, 1 H), 3.85 (s, 3H), 3.63 (br, 1 H), 3.15 (br, 1 H), 2.28 (m, 1 H), 2.08 (m, 2H), 1.86 (m. 2H), 1.63 (br, 1H).
79.1%	With thionyl chloride; at 0 - 70℃; for 4h;	To a solution of L(-)-pipecolinic acid (10.0 g.77.4 mmol) in MeOH (50 mL) was added thionyl chloride (8.5 mL 117.2 mmol) dropwise at 0 °C. At the end of the addition, the mixture was stirred at 0 °C for 1.0 hr and then at 70 °C for another 3.0 hrs. After the reaction was completed, the mixture was concentrated in vacuo to give the title compound as a white solid (11.0 g.79.1percent). The compound was characterized by the following spectroscopic data:MS (LSI. pos.ion) w r: 144.1 [M+H] : and NMR (400 MHz. CDCl;,)i)(ppm): 5.02 (br. lH).4.00(br.1 H).3.85 (s.3H).3.63 (br. lH).3.15(br. lH). 2.28 (m.1H).2.08 (m.2H).1.86 (m.2H).1.63 (br.1H).

With thionyl chloride; at 0 - 70℃; for 4h;

11655] To a solution of (s)-piperidine-2-carboxylic acid (10.0 g, 77.4 mmol) in MeOH (50 mE) was added thionyl chloride (8.5 mE, 117.2 mmol) dropwise at 0° C. The mixture was stirred at 0° C. for 1 hr and at 70° C. for another 3 hrs. Afier the reaction was completed, the mixture was concentrated in vacuo to give the title compound as a white solid (11.0 g, 79.1percent). The compound was characterized by the following spectroscopic data:11656] MS (ESI, pos.ion) mlz: 144.1 [M+H]11657] ?H NMR (400 MHz, CDC13) oe (ppm): 5.02 (br, 1H),4.00 (br, 1H), 3.85 (s, 3H), 3.63 (br, 1H), 3.15 (br, 1H), 2.28 (m, 1H), 2.08 (m, 2H), 1.86 (m, 2H), 1.63 (br, 1H).

References: [1]Journal of Medicinal Chemistry,2005,vol. 48,p. 7333 - 7342.
[2]Chemistry - A European Journal,2010,vol. 16,p. 7547 - 7553.
[3]Patent: WO2015/28850,2015,A1 .Location in patent: Page/Page column 88.
[4]Tetrahedron Letters,1991,vol. 32,p. 7183 - 7186.
[5]Patent: WO2014/19344,2014,A1 .Location in patent: Paragraph 00601.
[6]Patent: WO2014/82379,2014,A1 .Location in patent: Page/Page column 170; 171.
[7]Tetrahedron Letters,1990,vol. 31,p. 2341 - 2344.
[8]Patent: US2015/79028,2015,A1 .Location in patent: Paragraph 1638; 1654; 1655; 1656; 1657.

12
Piperidine-1,2-dicarboxylic acid 2-methyl ester 1-phenyl ester [ No CAS ]
[ 18650-39-0 ]
[ 18650-38-9 ]

References: [1]Journal of Organic Chemistry,1995,vol. 60,p. 2656 - 2657.

13
[ 18942-49-9 ]
[ 18650-39-0 ]
[ 172422-78-5 ]

References: [1]Tetrahedron,1995,vol. 51,p. 11235 - 11250.

14
[ 18650-39-0 ]
5-[(1R,3S,4R)-5-Allyloxy-4-(tert-butyl-dimethyl-silanyloxy)-3-methoxy-1-methyl-pentyl]-2,2-dimethyl-[1,3]dioxole-4-carboxylic acid [ No CAS ]
[ 197249-99-3 ]

References: [1]Tetrahedron,1997,vol. 53,p. 13257 - 13284.

15
[ 18650-39-0 ]
[ 183788-13-8 ]
[ 811442-52-1 ]

References: [1]Bioorganic and Medicinal Chemistry Letters,2004,vol. 14,p. 5877 - 5880.

16
[ 18650-39-0 ]
[ 204449-56-9 ]
1-(3,10-dibromo-8-chloro-6,11-dihydro-5<i>H</i>-benzo[5,6]cyclohepta[1,2-<i>b</i>]pyridin-11-yl)-piperidine-2-carboxylic acid methyl ester [ No CAS ]

References: [1]Bioorganic and Medicinal Chemistry Letters,2004,vol. 14,p. 5877 - 5880.

17
[ 391881-30-4 ]
[ 18650-39-0 ]
methyl 1-[(4-methoxy-9H-xanthen-9-yl)carbonyl]piperidine-2-carboxylate [ No CAS ]

References: [1]Journal of Organic Chemistry,2007,vol. 72,p. 8804 - 8810.

18
[ 18650-39-0 ]
[ 172422-79-6 ]

References: [1]Tetrahedron,1995,vol. 51,p. 11235 - 11250.

19
[ 18650-39-0 ]
[(R)-2-((S)-2-Azidocarbonyl-piperidin-1-yl)-1-benzyl-2-oxo-ethyl]-carbamic acid tert-butyl ester [ No CAS ]

References: [1]Tetrahedron,1995,vol. 51,p. 11235 - 11250.

20
[ 18650-39-0 ]
2HCl*H-D-Phe-Pip-Arg-pNA [ No CAS ]

References: [1]Tetrahedron,1995,vol. 51,p. 11235 - 11250.

21
[ 18650-39-0 ]
Boc-D-Phe-Pip-Arg-pNA*HCl [ No CAS ]

References: [1]Tetrahedron,1995,vol. 51,p. 11235 - 11250.

22
[ 18650-39-0 ]
[ 57818-00-5 ]

References: [1]Journal of Medicinal Chemistry,1981,vol. 24,p. 692 - 698.

23
[ 18650-39-0 ]
[ 77897-82-6 ]

References: [1]Journal of Medicinal Chemistry,1981,vol. 24,p. 692 - 698.

24
[ 18650-39-0 ]
[ 77910-16-8 ]

References: [1]Journal of Medicinal Chemistry,1981,vol. 24,p. 692 - 698.

25
[ 18650-39-0 ]
[ 87876-45-7 ]

References: [1]Liebigs Annalen der Chemie,1983,vol. NO. 9,p. 1541 - 1550.

26
[ 18650-39-0 ]
[ 87876-48-0 ]

References: [1]Liebigs Annalen der Chemie,1983,vol. NO. 9,p. 1541 - 1550.

27
[ 18650-39-0 ]
[ 87876-46-8 ]

References: [1]Liebigs Annalen der Chemie,1983,vol. NO. 9,p. 1541 - 1550.

28
[ 18650-39-0 ]
[ 87876-52-6 ]

References: [1]Liebigs Annalen der Chemie,1983,vol. NO. 9,p. 1541 - 1550.

29
[ 18650-39-0 ]
[ 87876-51-5 ]

References: [1]Liebigs Annalen der Chemie,1983,vol. NO. 9,p. 1541 - 1550.

30
[ 18650-39-0 ]
[ 139004-98-1 ]

References: [1]Tetrahedron Letters,1991,vol. 32,p. 7183 - 7186.

31
[ 18650-39-0 ]
[ 139004-92-5 ]

References: [1]Tetrahedron Letters,1991,vol. 32,p. 7183 - 7186.

32
[ 18650-39-0 ]
[ 139004-93-6 ]

References: [1]Tetrahedron Letters,1991,vol. 32,p. 7183 - 7186.

33
[ 18650-39-0 ]
[ 139004-91-4 ]

References: [1]Tetrahedron Letters,1991,vol. 32,p. 7183 - 7186.

34
[ 18650-39-0 ]
((S)-1-Benzyl-piperidin-2-ylmethyl)-carbamic acid tert-butyl ester [ No CAS ]

References: [1]Tetrahedron Letters,1991,vol. 32,p. 7183 - 7186.

35
[ 18650-39-0 ]
[ 120349-71-5 ]

References: [1]Tetrahedron Letters,1988,vol. 29,p. 4481 - 4484.

36
[ 18650-39-0 ]
[ 120349-68-0 ]

References: [1]Tetrahedron Letters,1988,vol. 29,p. 4481 - 4484.

37
[ 18650-39-0 ]
[ 120349-70-4 ]

References: [1]Tetrahedron Letters,1988,vol. 29,p. 4481 - 4484.

38
[ 18650-39-0 ]
[ 120349-69-1 ]

References: [1]Tetrahedron Letters,1988,vol. 29,p. 4481 - 4484.

39
[ 18650-39-0 ]
(S)-1-[(4R,6S,7R)-7-(tert-Butyl-dimethyl-silanyloxy)-2-diazo-3-hydroxy-6,8-dimethoxy-4-methyl-octanoyl]-piperidine-2-carboxylic acid methyl ester [ No CAS ]

References: [1]Tetrahedron Letters,1988,vol. 29,p. 4481 - 4484.

40
[ 18650-39-0 ]
[ 133285-50-4 ]

References: [1]Acta Crystallographica Section B: Structural Science,1991,vol. 47,p. 92 - 97.

41
[ 18650-39-0 ]
[ 133321-93-4 ]

References: [1]Acta Crystallographica Section B: Structural Science,1991,vol. 47,p. 92 - 97.

42
[ 98-98-6 ]
[ 18650-39-0 ]

References: [1]Tetrahedron Letters,1990,vol. 31,p. 2341 - 2344.

43
[ 1121-60-4 ]
[ 18650-39-0 ]
[ 661458-32-8 ]

Yield	Reaction Conditions	Operation in experiment
100%	With sodium tris(acetoxy)borohydride; triethylamine; In 1,2-dichloro-ethane; at 20℃;	[()-L-PYRIDIN-2-YLMETHYL-PIPERIDINE-2-CARBOXYLIC] acid methyl ester (2.25 g, 100percent) was obtained as described in Example 14 from [(59-METHYL] pipecolinate hydrochloride (1.68 g, 9.37 mmol) reacted with pyridine-2-carbaldehyde (1.0 g, 9.37 mmol) and sodium triacetoxyborohydride (2. 78 g, 13.1 mmol) in triethylamine (946 mg, 9.37 mmol) in dichloroethane (20 mL) at room [TEMPERATURE. LH NMR (CDC13), 6] (ppm): 8.53 (d, 1H), 7.65 (td, 1H), 7.49 (d, 1H), 7.14 (t, 1H), 3. 89 (d, 1H), 3.73 (s, 3H), 3.68 (d, 1H), 3.25 (dd, 1H), 2.97 (m, 1H), 2.25 (m, 1H), 1. 85 (m, 2H), 1.30-1. 76 (m, 4H).

References: [1]Patent: WO2004/14902,2004,A2 .Location in patent: Page 43.

44
[ 4043-87-2 ]
[ 18650-39-0 ]

Yield	Reaction Conditions	Operation in experiment
	With thionyl chloride; In methanol;	PREPARATION 24 Thionyl chloride (0.58 ml) was added dropwise to a solution of L-pipecolinic acid (450 mg) in methanol at room temperature. The reaction mixture was stirred at 55° C. for 2 hours. The whole mixture was evaporated under reduced pressure to give (2S)-piperidine-2-carboxylic acid methyl ester hydrochloride as a colorless oil. NMR (DMSO-d6, delta): 1.55-1.75 (4H, m), 2.04-2.10 (1H, m), 2.49-2.51 (1H, m), 2.91 (1H, m), 3.20-3.27 (1H, m), 3.77 (3H, s), 4.08 (1H, m), 9.20-9.50 (2H, m) MASS (APCI): 144 (M+H)+(free)

References: [1]Patent: US2003/176430,2003,A1 .

45
[ 18650-39-0 ]
[ 385802-25-5 ]

Yield	Reaction Conditions	Operation in experiment
	With sodium tris(acetoxy)borohydride; benzaldehyde; N-ethyl-N,N-diisopropylamine; In dichloromethane;	PREPARATION 25 (2S)-Piperidine-2-carboxylic acid methyl ester hydrochloride (625 mg) was dissolved in dichloromethane. Then N,N-diisopropylethylamine (0.91 ml) and benzaldehyde (0.53 ml) were added to the solution at 0° C. After the whole was stirred for 30 minutes at the same temperature, sodium triacetoxyborohydride (1.48 g) was added. The reaction mixture was allowed to room temperature and stirred for 3 hours. The mixture was poured into aqueous saturated sodium hydrogen carbonate solution and extracted with ethyl acetate. The extract was dried over magnesium sulfate and evaporated under reduced pressure to give (2S)-1-benzylpiperidine-2-carboxylic acid methyl ester (795 mg). NMR (DMSO-d6, delta): 1.26-1.86 (6H, m), 2.04-2.20 (1H, m), 2.88-2.99 (1H, m), 3.16 (1H, dd, J=4.9, 7.3 Hz), 3.40 (1H, d, J=13.3 Hz), 3.74 (3H, s), 3.78 (1H, d, J=13.3 Hz), 7.22-7.38 (5H, m) MASS (APCI): 234 (M+H)+

References: [1]Patent: US2003/176430,2003,A1 .

46
[ 13139-17-8 ]
diisopropylethylamine (DIPEA) [ No CAS ]
[ 18650-39-0 ]
[ 60369-19-9 ]

Yield	Reaction Conditions	Operation in experiment
100%	In dichloromethane (DCM); hexane; ethyl acetate;	Method A (S)-Piperidine-1,2-dicarboxylic acid 1-benzyl ester 2-methyl ester To a stirred suspension of <strong>[18650-39-0](S)-piperidine-2-carboxylic acid methyl ester hydrochloride</strong> salt (5.0 g, 27.8 mmol) in dichloromethane (DCM) (35 mL) at 0° C. was added diisopropylethylamine (DIPEA) (10.1 mL, 58.4 mmol) followed by N-(benzyloxycarbonyloxy) succinimide (7.63 g, 30.6 mmol). The reaction mixture was allowed to warm to room temperature and stirred overnight. The residue was diluted with DCM and washed with 1.0-M HCl. The organic layer was washed with brine, dried(Na2SO4), filtered and concentrated in vacuo. The residue was purified by flash chromatography (20percent ethyl acetate in hexane) to afford the title compound as a pale yellow oil (7.72, 100percent): 1H NMR (400 MHz, CD3OD) delta 1.19-1.88 (5 H, m), 2.15-2.28 (1H, m), 2.91-3.12 (1H, m), 3.70-3.73 (3H, 2s), 4.00-4.07 (1H, m), 4.82-4.87 (1H, m), 5.03-5.21 (2H, m), 7.24-7.39 (5H, m); 13C NMR (100 MHz, CD3OD) delta 22.0, 22.1 (CH2), 26.0, 26.1 (CH2), 28.1 (CH2), 43.4, 43.5 (CH2), 53.1 (CH3), 56.2, 56.5 (CH), 68.8, 68.9 (CH2), 129.2 (CH), 129.5 (CH), 129.9 (CH), 138.4 (C), 167.0 (CO), 173.7 (CO).

References: [1]Patent: US2002/61853,2002,A1 .

Yield	Reaction Conditions	Operation in experiment
		Preparation 1 (2S)-2-(Methoxycarbonyl)piperidinium chloride [(2S)-Piperidinecarboxylic acid L-tartrate (20.0 g) [see WO-A-96/11185] was added dropwise to a solution of thionyl chloride (54 ml) in methanol (270 ml) at 0° C. The reaction mixture was then stirred for 18 hours at room temperature, after which time the solvent was removed under reduced pressure and the residue was azeotroped with toluene (3*100 ml). The crude product was purified by recrystallisation from methanol (15 ml) with addition of diethyl ether to turbidity, affording (2S)-2-(methoxycarbonyl)piperidinium chloride (11.06 g) as white crystals. 1H-NMR (D2O) delta: 3.95 (1H, d), 3.70 (3H, m), 3.40 (1H, d), 3.00 (1H, t), 2.20 (1H, d), 1.80 (2H, m), 1.70-1.40 (3H, m).
		Preparation 1 (2S)-2-(Methoxycarbonyl)piperidinium chloride STR46 [(2S)-Piperidinecarboxylic acid L-tartrate (20.0 g) [se International Patent Application publication number WO-A-96/11185] was added dropwise to a solution of thionyl chloride (54 ml) in methanol (270 ml) at 0° C. The reaction mixture was then stirred for 18 hours at room temperature, after which time the solvent was removed under reduced pressure and the residue was azeotroped with toluene (3*100 ml). The crude product was purified by recrystallisation from methanol (15 ml) with addition of diethyl ether to turbidity, affording (2S)-2-(methoxycarbonyl)piperidinium chloride (11.06 g) as white crystals. 1 H-NMR (D2 O)delta:3.95 (1H, d), 3.70 (3H, m), 3.40 (1H, d), 3.00 (1H, t), 2.20 (1H, d), 1.80 (2H, m), 1.70-1.40 (3H, m). Rotation:[alpha]D =-8.40° (c=0.1 methanol). MS:144 (MH+).

48
[ 615-18-9 ]
[ 18650-39-0 ]
[ 256518-55-5 ]

Yield	Reaction Conditions	Operation in experiment
	With N-ethyl-N,N-diisopropylamine; In acetonitrile;	Preparation 2 Methyl (2S)-1-(1,3-benzoxazol-2-yl)-2-piperidinecarboxylate Ethyldiisopropylamine (6.52 ml) was added to a solution of (2S)-2-(methoxycarbonyl)piperidinium chloride (3.057 g) [see Preparation 1] and 2-chlorobenzoxazole (2.13 ml) in acetonitrile (50 ml). The reaction mixture was stirred at room temperature for 18 hours and then at 50° C. for a further 2 hours. The solvent was removed under reduced pressure and the residue partitioned between ethyl acetate and water, the organic layer was separated, dried over magnesium sulphate and the solvent removed under reduced pressure. The crude product was purified by column chromatography on silica gel eluding with a solvent gradient of 80:10:0, changing to 0:100:0, followed by 0:95:5, by volume, hexane:ethyl acetate:methanol, to afford methyl (2S)-1-(1,3-benzoxazol-2-yl)-2-piperidinecarboxylate (3.18 g) as a solid. 1H-NMR (CDCl3) delta: 7.35 (1H, d), 7.25 (1H, d), 7.15 (1H, m), 7.00 (1H, m), 5.00 (1H, d), 4.20 (1H, m), 3.70 (3H, s), 3.35 (1H, t), 2.30 (1H, d), 1.80 (3H, m), 1.60 (1H, m), 1.35 (1H, m). MS: 261 (MH+).

References: [1]Patent: US6372736,2002,B1 .

Yield	Reaction Conditions	Operation in experiment
		PREPARATION 24 (2S)-2-(Methoxycarbonyl)piperidine Hydrochloride Thionyl chloride (161 ml) was added dropwise to a suspension of (2S)-2-piperidinecarboxylic acid L-tartrate (60 g) [see Preparation 1] in methanol (800 ml) at 0° C. The reaction mixture was stirred for 18 hours at room temperature after which time the solvent was removed under reduced pressure and the product azeotroped with toluene, precipitated out using methanol and filtered to afford (2S)-2-(methoxycarbonyl)piperidine hydrochloride (37.7 g) as a white solid. 1H-NMR (D2O) delta: 3.95 (1H, d), 3.70 (3H, s), 3.40 (1H, d), 3.00 (1H, t), 2.20 (1H, d), 1.80 (2H, d), 1.70-1.40 (3H, m).

50
[ 4352-30-1 ]
[ 18650-39-0 ]
[ 242459-56-9 ]

Yield	Reaction Conditions	Operation in experiment
	With triethylamine; In dichloromethane;	PREPARATION 25 Methyl (2S)-1-[(Cyclohexylmethyl)sulfonyl]-2-piperidinecarboxylate Triethylamine (22.15 ml) was added to a solution of (2S)-2-(methoxycarbonyl)piperidine hydrochloride (10 g) [see Preparation 24] and cyclohexylmethanesulfonyl chloride (16.42 g) [King. J. F. et al,. J. Am. Chem. Soc., 1992, 114(5), 1743-9] in dichloromethane (100 ml). The reaction mixture was stirred for 18 hours after which time the solvent was removed under reduced pressure and the residue diluted with ethyl acetate. The organic layer was washed with water, brine, dried over magnesium sulphate and the solvent was removed under reduced pressure. The crude product was purified by column chromatography on silica gel eluding with a solvent gradient of 95:5 changing to 80:20, by volume, hexane:ethyl acetate to afford methyl (2S)-1-[(cyclohexylmethyl)sulfonyl]-2-piperidinecarboxylate (11.9 g) as a white solid. 1H-NMR (CDCl3) delta: 4.70 (1H, d), 3.75 (3H, s), 3.70 (1H, d), 3.20 (1H, t), 2.80 (2H, d), 2.20 (1H, d), 2.00-1.00 (16H, m).

References: [1]Patent: US6610707,2003,B1 .

51
[ 615-18-9 ]
[ 18650-39-0 ]
[ 7087-68-5 ]
[ 256518-55-5 ]

Yield	Reaction Conditions	Operation in experiment
	In acetonitrile;	Preparation 2/Example 32 Methyl (2S)-1-(1,3-benzoxazol-2-yl)-2-piperidinecarboxylate STR47 N-Ethyldiisopropylamine (6.52 ml) was added to a solution of (2S)-2-(methoxycarbonyl)piperidinium chloride (3.057 g) [see Preparation 1] and 2-chlorobenzoxazole (2.13 ml) in acetonitrile (50 ml). The reaction mixture was stirred at room temperature for 18 hours and then at 50° C. for a further 2 hours. The solvent was removed under reduced pressure and the residue partitioned between ethyl acetate and water, the organic layer was separated, dried over magnesium sulphate and the solvent removed under reduced pressure. The crude product was purified by column chromatography on silica gel eluding with a solvent gradient of 80:10:0, changing to 0:100:0, followed by 0:95:5, by volume, hexane:ethyl acetate:methanol, to afford methyl (2S)-1-(1,3-benzoxazol-2-yl)-2-piperidinecarboxylate (3.18 g) as a solid. 1 H-NMR (CDCl3)delta:7.35 (1H, d), 7.25 (1H, m), 7.00 (1H, m), 5.00 (1H, d), 4.20 (1H, m), 3.70 (3H, s), 3.35 (1H, t), 2.30 (1H, d), 1.80 (3H, m), 1.60 (1H, m), 1.35 (1H, m). MS:261 (MH+).

References: [1]Patent: US6166011,2000,A .

52
[ 45170-31-8 ]
[ 18650-39-0 ]
C₁₈H₃₂N₂O₅ [ No CAS ]

References: [1]Chemical Communications,2008,p. 4174 - 4176.

53
[ 10419-77-9 ]
[ 18650-39-0 ]
[ 170996-97-1 ]
1-[3-carboxy-2-(diethoxy-phosphorylmethylsulfanyl)-propionyl]-piperidine-2-carboxylic acid methyl ester [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
		(5-Oxo-2, 2-bis-trifluoromethyl- [1, 3] oxathiolan-4-yl) -acetic acid (0.70 g, 2.3 mmol) was dissolved in anhydrous DMF (6 mL) and piperidine-2-carboxylic acid methyl ester hydrochloride (0.38 g, 2.1 mmol) was added to the stirred reaction mixture, followed by dropwise addition of DIEA (0.79 mL, 0.60 g, 4.7 mrnol). After 80 min at room temperature, the solvent was removed in vacuo and the residue was dissolved in ethyl acetate (60 mL). The solution was extracted with aqueous HCl (2 M, 2 x 4 mL), dried over Na2S04, filtered, and concentrated in vacuo. The residue was dissolved in a mixture of water (8 mL) and dioxane (3 mL). Iodomethyl-phosphonic acid diethyl ester (0.65 g, 2.3 mmol) and subsequently NaHCO3 (0.59 g, 7.0 mmol) were added to the stirred reaction mixture. After stirring for 14 h at 55 °C, the reaction mixture was concentrated in vacuo to a volume of approximately 10 mL. 1 M aqueous Na2CO3 (4 mL) was added and the aqueous solution was extracted with ethyl acetate (10 mL). The aqueous layer was then acidified with 6 M aqueous HC1 to pH 1 and extracted with ethyl acetate (3 x 30 mL). The combined organic layers were dried over Na2S04, filtered, and concentrated in vacuo. The residue was purified by flash chromatography over silica gel (elution with DCM/methanol/acetic acid 40: 10: 1) to give the title compound as a colorless oil. MS (m/z) : 426.5 [M+H].

References: [1]Patent: WO2005/63259,2005,A1 .Location in patent: Page 75.

54
[ 67-56-1 ]
[ 26250-84-0 ]
[ 18650-39-0 ]

References: [1]Bioorganic and Medicinal Chemistry Letters,2011,vol. 21,p. 2711 - 2714.

55
[ 18650-39-0 ]
[ 1310486-02-2 ]

References: [1]Bioorganic and Medicinal Chemistry Letters,2011,vol. 21,p. 2711 - 2714.

Historical Records

Technical Information

• Acyl Group Substitution • Bouveault-Blanc Reduction • Catalytic Hydrogenation • Complex Metal Hydride Reductions • Ester Cleavage • Reactions with Organometallic Reagents • Specialized Acylation Reagents-Carbodiimides and Related Reagents

Related Functional Groups of
[ 18650-39-0 ]

Esters

A169875 [32559-18-5]

Methyl piperidine-2-carboxylate hydrochloride

Similarity: 1.00

A512737 [59234-48-9]

cis-Dimethyl piperidine-2,6-dicarboxylate hydrochloride

Similarity: 1.00

A743406 [90710-04-6]

(S)-Methyl piperidine-2-carboxylate

Similarity: 0.98

A314550 [34459-10-4]

Methyl azepane-2-carboxylate hydrochloride

Similarity: 0.98

A157595 [6039-37-8]

Dimethyl piperidine-2,6-dicarboxylate

Similarity: 0.98

Related Parent Nucleus of
[ 18650-39-0 ]

Piperidines

A169875 [32559-18-5]

Methyl piperidine-2-carboxylate hydrochloride

Similarity: 1.00

A512737 [59234-48-9]

cis-Dimethyl piperidine-2,6-dicarboxylate hydrochloride

Similarity: 1.00

A469052 [41994-45-0]

Methyl 2-piperidinecarboxylate

Similarity: 0.98

A743406 [90710-04-6]

(S)-Methyl piperidine-2-carboxylate

Similarity: 0.98

A157595 [6039-37-8]

Dimethyl piperidine-2,6-dicarboxylate

Similarity: 0.98

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P307 + P311	IF exposed: call a POISON CENTER or doctor/physician.
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P401
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P413
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P422
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Disposal
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CAS No.: 18650-39-0

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CAS No.: 18650-39-0

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CAS No.: 18650-39-0

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[ 18650-39-0 ] Synthesis Path-Downstream 1~55

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