1-(1,1-Dimethylethyl) 3-ethyl 1,3-pyrrolidinedicarboxylate
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1-(1,1-Dimethylethyl) 3-ethyl 1,3-pyrrolidinedicarboxylate
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CAS No:
170844-49-2
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Formula:
C12H21NO4
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Chemical Name:
1-(1,1-Dimethylethyl) 3-ethyl 1,3-pyrrolidinedicarboxylate
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Synonyms:
1,3-Pyrrolidinedicarboxylic acid,1-(1,1-dimethylethyl) 3-ethyl ester;1-(1,1-Dimethylethyl) 3-ethyl 1,3-pyrrolidinedicarboxylate;1-O-tert-Butyl 3-O-ethyl pyrrolidine-1,3-dicarboxylate
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CAS No:
1-(1,1-Dimethylethyl) 3-ethyl 1,3-pyrrolidinedicarboxylate Basic Attributes
243.3
243.30
DTXSID90400631
2933990090
Safety Information
IRRITANT
NONH for all modes of transport
3
36/37/38-22
26-36/37/39
Xi,Xn
P301 + P312 + P330
H302
1-(1,1-Dimethylethyl) 3-ethyl 1,3-pyrrolidinedicarboxylate Use and Manufacturing
To a solution of crude pyrrolidine-3-carboxylic acid ethyl ester(7. 12 g) inCH2C12 (50 mL) at 0 C was added a solution of di-tert-butyl dicarbonate (10.30 g, 47.2 mmol) inCHzClz (50 mL) over 10 minutes. After warming to room temperature over 18 hours, the reaction mixture was washed with water, then brine, dried(Na2S04) and concentrated under reduced pressure to leave the title compound which was used without further purification (10.4 g, 100percentyield). 1H NMREI(CDCl3) 4.14 (q, 2H), 3.27-3. 69 (m, 4H), 3.02 (m, 1H), 2.07-2. 16 (m, 2H), 1.46 (s, 9H), 1.27 (t, 3H).To a solution of crude pyrrolidine-3-carboxylic acid ethyl ester (7.12 g) inCH2C12 (50mL) at0 C was added a solution of di-tert-butyl dicarbonate (10.30 g, 47.2 mmol) in CH2C12 (50 mL) over 10 minutes. After warming to room temperature over 18 hours, the reaction mixture was washed with water, then brine, dried(Na2S04) and concentrated under reduced pressure to leave the title compound which was used without further purification (10.4 g, 100percentyield). 1H NMR Cl (CDCl3) 4.14 (q, 2H), 3.27-3. 69 (m, 4H), 3.02 (m, 1H), 2.07-2. 16 (m, 2H), 1.46 (s, 9H), 1.27 (t, 3H).To a solution of crude pyrrolidine-3-carboxylic acid ethyl ester(7. 12 g) inCH2C12 (50 mL) at 0 C was added a solution of di-tert-butyl dicarbonate (10.30 g, 47.2 mmol) inCHzClz (50 mL) over 10 minutes. After warming to room temperature over 18 hours, the reaction mixture was washed with water, then brine, dried(Na2S04) and concentrated under reduced pressure to leave the title compound which was used without further purification (10.4 g, 100percentyield). 1H NMREI(CDCl3) 4.14 (q, 2H), 3.27-3. 69 (m, 4H), 3.02 (m, 1H), 2.07-2. 16 (m, 2H), 1.46 (s, 9H), 1.27 (t, 3H).To a solution of crude pyrrolidine-3-carboxylic acid ethyl ester (7.12 g) inCH2C12 (50mL) at0 C was added a solution of di-tert-butyl dicarbonate (10.30 g, 47.2 mmol) in CH2C12 (50 mL) over 10 minutes. After warming to room temperature over 18 hours, the reaction mixture was washed with water, then brine, dried(Na2S04) and concentrated under reduced pressure to leave the title compound which was used without further purification (10.4 g, 100percentyield). 1H NMR Cl (CDCl3) 4.14 (q, 2H), 3.27-3. 69 (m, 4H), 3.02 (m, 1H), 2.07-2. 16 (m, 2H), 1.46 (s, 9H), 1.27 (t, 3H).
Computed Properties
Molecular Weight:243.30
XLogP3:1.5
Hydrogen Bond Acceptor Count:4
Rotatable Bond Count:5
Exact Mass:243.14705815
Monoisotopic Mass:243.14705815
Topological Polar Surface Area:55.8
Heavy Atom Count:17
Complexity:295
Undefined Atom Stereocenter Count:1
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes
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