[ CAS No. 114676-61-8 ]

Name: 114676-61-8|(2S,4R)-tert-Butyl 4-hydroxy-2-methylpyrrolidine-1-carboxylate|95%
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SKU: A311614
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Quality Control of [ 114676-61-8 ]

COA NMR CNMR HPLC LC-MS

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SDS Specification

Alternatived Products of [ 114676-61-8 ]

Product Details of [ 114676-61-8 ]

CAS No. :	114676-61-8	MDL No. :	MFCD11111254
Formula :	C₁₀H₁₉NO₃	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	BXZADLGAYWRZCR-JGVFFNPUSA-N
M.W :	201.26 g/mol	Pubchem ID :	11008972
Synonyms :

Calculated chemistry of [ 114676-61-8 ]

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.9
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	57.75
TPSA :	49.77 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) :	-6.78 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.49
Log Po/w (XLOGP3) :	1.06
Log Po/w (WLOGP) :	1.0
Log Po/w (MLOGP) :	0.86
Log Po/w (SILICOS-IT) :	0.36
Consensus Log Po/w :	1.15

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.56
Solubility :	5.57 mg/ml ; 0.0277 mol/l
Class :	Very soluble
Log S (Ali) :	-1.7
Solubility :	4.05 mg/ml ; 0.0201 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.58
Solubility :	52.7 mg/ml ; 0.262 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.96

Safety of [ 114676-61-8 ]

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280	UN#:	N/A
Hazard Statements:	H302-H317	Packing Group:	N/A
GHS Pictogram:

Application In Synthesis of [ 114676-61-8 ]

* 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 [ 114676-61-8 ]
Downstream synthetic route of [ 114676-61-8 ]

[ 114676-61-8 ] Synthesis Path-Upstream 1~13

1
[ 83220-73-9 ]
[ 77-78-1 ]
[ 114676-93-6 ]
[ 114676-61-8 ]

Reference： [1] Chemical Communications, 1998, # 16, p. 1723 - 1724
[2] Chemical Communications, 1998, # 16, p. 1723 - 1724

2
[ 213699-41-3 ]
[ 114676-61-8 ]

Yield	Reaction Conditions	Operation in experiment
99%	With tetrabutyl ammonium fluoride In tetrahydrofuran at 20℃;	(2S,4R)-tert-butyl 4-((tert-butyldimethyl silicon)-oxy)2-methylpyrrolidine-1-carboxylate (2.2 g, 6.98 mmol) is dissolved in THF (30 mL), followed by adding tetrabutylammonium fluoride (3.65 g, 14.0 mmol), and the reaction mixture reacts overnight at room temperature. Then the reaction mixture is poured into water (60 mL), and extracted with ethyl acetate (60 mL * 2), washed with saturated salt solution (60 mL * 2), dried with anhydrous Na₂SO₄, rotated to dryness and purified by column chromatography (PE : EA = 2 : 1), so as to obtain a yellow oily matter of 1.47 g, that is (2S,4R)-tert-butyl 4-hydroxyl-2-methylpyrrolidine-1-carboxylate with a yield of 99percent.

Reference： [1] Patent: EP3401315, 2018, A1, . Location in patent: Paragraph 0106; 0111
[2] Journal of Medicinal Chemistry, 1988, vol. 31, # 8, p. 1598 - 1611
[3] Journal of the American Chemical Society, 2008, vol. 130, # 3, p. 875 - 886

3
[ 114676-58-3 ]
[ 114676-61-8 ]

Reference： [1] Journal of Medicinal Chemistry, 1988, vol. 31, # 8, p. 1598 - 1611
[2] Patent: EP3401315, 2018, A1,

4
[ 24424-99-5 ]
[ 114676-61-8 ]

Reference： [1] Journal of Medicinal Chemistry, 1988, vol. 31, # 8, p. 1598 - 1611

5
[ 114676-69-6 ]
[ 114676-61-8 ]

Reference： [1] Journal of Medicinal Chemistry, 1988, vol. 31, # 8, p. 1598 - 1611

6
[ 114676-59-4 ]
[ 114676-61-8 ]

Reference： [1] Journal of Medicinal Chemistry, 1988, vol. 31, # 8, p. 1598 - 1611

7
[ 114760-51-9 ]
[ 114676-61-8 ]

Reference： [1] Journal of Medicinal Chemistry, 1988, vol. 31, # 8, p. 1598 - 1611

8
[ 114676-60-7 ]
[ 114676-61-8 ]

Reference： [1] Journal of Medicinal Chemistry, 1988, vol. 31, # 8, p. 1598 - 1611

9
[ 2584-71-6 ]
[ 114676-61-8 ]

Reference： [1] Journal of Medicinal Chemistry, 1988, vol. 31, # 8, p. 1598 - 1611

10
[ 83220-73-9 ]
[ 77-78-1 ]
[ 114676-93-6 ]
[ 114676-61-8 ]

Reference： [1] Chemical Communications, 1998, # 16, p. 1723 - 1724
[2] Chemical Communications, 1998, # 16, p. 1723 - 1724

11
[ 114676-91-4 ]
[ 114676-61-8 ]

Reference： [1] Patent: EP3401315, 2018, A1,

12
[ 114676-92-5 ]
[ 114676-61-8 ]

Reference： [1] Patent: EP3401315, 2018, A1,

13
[ 114676-61-8 ]
[ 477293-60-0 ]

Reference： [1] Bioorganic and Medicinal Chemistry Letters, 2002, vol. 12, # 19, p. 2733 - 2736

[ 114676-61-8 ] Synthesis Path-Downstream 1~59

1
[ 124-63-0 ]
[ 114676-61-8 ]
[ 114677-04-2 ]

Reference： [1]Journal of Medicinal Chemistry,1988,vol. 31,p. 1598 - 1611
[2]Journal of the American Chemical Society,2008,vol. 130,p. 875 - 886

2
[ 213699-41-3 ]
[ 114676-61-8 ]

Yield	Reaction Conditions	Operation in experiment
99%	With tetrabutyl ammonium fluoride; In tetrahydrofuran; at 20℃;	(2S,4R)-tert-butyl 4-((tert-butyldimethyl silicon)-oxy)2-methylpyrrolidine-1-carboxylate (2.2 g, 6.98 mmol) is dissolved in THF (30 mL), followed by adding tetrabutylammonium fluoride (3.65 g, 14.0 mmol), and the reaction mixture reacts overnight at room temperature. Then the reaction mixture is poured into water (60 mL), and extracted with ethyl acetate (60 mL * 2), washed with saturated salt solution (60 mL * 2), dried with anhydrous Na2SO4, rotated to dryness and purified by column chromatography (PE : EA = 2 : 1), so as to obtain a yellow oily matter of 1.47 g, that is (2S,4R)-tert-butyl 4-hydroxyl-2-methylpyrrolidine-1-carboxylate with a yield of 99%.

Reference： [1]Patent: EP3401315,2018,A1 .Location in patent: Paragraph 0106; 0111
[2]Journal of Medicinal Chemistry,1988,vol. 31,p. 1598 - 1611
[3]Journal of the American Chemical Society,2008,vol. 130,p. 875 - 886

3
[ 83220-73-9 ]
[ 77-78-1 ]
[ 114676-93-6 ]
[ 114676-61-8 ]

Reference： [1]Chemical Communications,1998,p. 1723 - 1724
[2]Chemical Communications,1998,p. 1723 - 1724

4
[ 114676-61-8 ]
[ 477293-60-0 ]

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2002,vol. 12,p. 2733 - 2736

5
[ 114676-61-8 ]
[ 477293-61-1 ]

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2002,vol. 12,p. 2733 - 2736

6
[ 114676-61-8 ]
[ 477293-63-3 ]

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2002,vol. 12,p. 2733 - 2736

7
[ 114676-61-8 ]
C₃₂H₄₃NO₃S [ No CAS ]

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2002,vol. 12,p. 2733 - 2736

8
[ 114676-61-8 ]
[ 477293-64-4 ]

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2002,vol. 12,p. 2733 - 2736

9
[ 114676-61-8 ]
[ 477293-62-2 ]

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2002,vol. 12,p. 2733 - 2736

10
[ 24424-99-5 ]
[ 114676-61-8 ]