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| CAS No.: | 101385-93-7 |
|---|---|
| Name: | N-Boc-3-pyrrolidinone |
| Article Data: | 37 |
| Molecular Structure: | |
|
|
|
| Formula: | C9H15NO3 |
| Molecular Weight: | 185.223 |
| Synonyms: | 1,1-Dimethylethyl3-oxopyrrolidine-1-carboxylate;1-(tert-Butyloxycarbonyl)pyrrolidin-3-one;1-Pyrrolidinecarboxylicacid, 3-oxo-, 1,1-dimethylethyl ester;1-tert-Butoxycarbonyl-3-pyrrolidinone;3-Oxopyrrolidine-1-carboxylic acid tert-butyl ester;N-(tert-Butoxycarbonyl)-3-pyrrolidinone;N-tert-Butoxylcarbonyl-3-pyrrolidone;tert-Butyl 3-oxo-1-pyrrolidinecarboxylate;1-BOC-3-Pyrrolidinone; |
| EINECS: | 600-204-5 |
| Density: | 1.133 g/cm3 |
| Melting Point: | 34-38 °C(lit.) |
| Boiling Point: | 270.9 °C at 760 mmHg |
| Flash Point: | 117.6 °C |
| Solubility: | Insoluble in water. |
| Hazard Symbols: |
 Xn, Xi
|
| Risk Codes: | 22-41-36/37/38-20/21/22 |
| Safety: | 26-36/37/39 |
| PSA: | 46.61000 |
| LogP: | 1.13420 |
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- 1219080-61-1IMIDAZOLE-2-BORONIC ACID
- 103057-44-9
N-(tert-butoxycarbonyl)-3-hydroxypyrrolidine
- 101385-93-7
3-oxo-pyrrolidine-1-carboxylic acid tert-butyl ester
| Conditions | Yield |
|---|---|
| Stage #1: N-(tert-butoxycarbonyl)-3-hydroxypyrrolidine With oxalyl dichloride; dimethyl sulfoxide In dichloromethane at -78℃; for 2.08333h; Stage #2: With triethylamine In dichloromethane at -78 - 20℃; for 3h; | 100% |
| With oxalyl dichloride; dimethyl sulfoxide; N-ethyl-N,N-diisopropylamine In dichloromethane at -60 - 20℃; for 1.5h; | 97% |
| With Dess-Martin periodane In dichloromethane | 97% |
- 101469-92-5
(S)-3-hydroxy-pyrrolidine-1-carboxylic acid tert-butyl ester
- 101385-93-7
3-oxo-pyrrolidine-1-carboxylic acid tert-butyl ester
| Conditions | Yield |
|---|---|
| With Dess-Martin periodane In dichloromethane at 0 - 20℃; for 48h; | 81% |
| With Dess-Martin periodane In dichloromethane at 20℃; for 18h; Inert atmosphere; |
- 775-16-6
N-benzyl-3-pyrrolidinone
- 24424-99-5
di-tert-butyl dicarbonate
- 101385-93-7
3-oxo-pyrrolidine-1-carboxylic acid tert-butyl ester
| Conditions | Yield |
|---|---|
| With hydrogen; palladium 10% on activated carbon In ethanol at 20℃; under 760.051 Torr; | 79% |
- 109431-87-0
(R)-tert-butyl 3-hydroxypyrrolidine-1-carboxylate
- 101385-93-7
3-oxo-pyrrolidine-1-carboxylic acid tert-butyl ester
| Conditions | Yield |
|---|---|
| With Dess-Martin periodane In dichloromethane at 0 - 20℃; for 0.2h; Inert atmosphere; | 77.3% |
| With Dess-Martin periodane In dichloromethane at 0 - 20℃; for 2h; Inert atmosphere; | 77.3% |
| With pyridine-SO3 complex; triethylamine In dimethyl sulfoxide at 20℃; | 34% |
| With [ruthenium(II)(η6-1-methyl-4-isopropyl-benzene)(chloride)(μ-chloride)]2; triethylamine In acetone at 150℃; Flow reactor; | 40 %Spectr. |
| With sulfur trioxide trimethylamine complex; triethylamine In dimethyl sulfoxide at 20℃; for 18h; |
- 146256-98-6
4-oxo-pyrrolidine-1,3-dicarboxylic acid 1-tert-butyl ester 3-ethyl ester
- 101385-93-7
3-oxo-pyrrolidine-1-carboxylic acid tert-butyl ester
| Conditions | Yield |
|---|---|
| With water In dimethyl sulfoxide at 120 - 130℃; for 4h; Krapcho reaction; | 70% |
| With 2,6-di-tert-butyl-4-methyl-phenol In water; dimethyl sulfoxide; toluene for 6h; Reagent/catalyst; Solvent; | 10.8 g |
- 186550-13-0
3-amino-1-(t-butoxycarbonyl)pyrrolidine
A
- 101385-93-7
3-oxo-pyrrolidine-1-carboxylic acid tert-butyl ester
B
- 147081-49-0
(R)-3-aminopyrrolidine-1-carboxylic acid tert-butyl ester
| Conditions | Yield |
|---|---|
| With ω-transaminase from Alcaligenes denitrificans; pyridoxal 5'-phosphate; 2-oxo-propionic acid In sodium phosphate buffer at 37℃; for 7h; pH=8; kinetic resolution; Enzymatic reaction; enantioselective reaction; | A 44% B 39% |
- 24424-99-5
di-tert-butyl dicarbonate
- 101385-93-7
3-oxo-pyrrolidine-1-carboxylic acid tert-butyl ester
| Conditions | Yield |
|---|---|
| Multi-step reaction with 2 steps 1: NaOH / H2O; tetrahydrofuran / 20 °C 2: triethylamine; trioxide-trimethylamine complex / dimethylsulfoxide / 20 °C View Scheme | |
| Multi-step reaction with 2 steps 1: NaHCO3 / tetrahydrofuran / 14 h 2: tetrapropylammonium perruthenate; NMO; 4A molecular sieves / CH2Cl2; acetonitrile / 1 h View Scheme | |
| Multi-step reaction with 3 steps 1: CH2Cl2 / 1 h / 20 °C 2: NaOEt / ethanol / 3 h / Heating 3: 70 percent / H2O / dimethylsulfoxide / 4 h / 120 - 130 °C View Scheme |
- 24424-99-5
di-tert-butyl dicarbonate
- 101385-93-7
3-oxo-pyrrolidine-1-carboxylic acid tert-butyl ester
| Conditions | Yield |
|---|---|
| Multi-step reaction with 2 steps 1: NaOH / H2O; tetrahydrofuran / 20 °C 2: DMSO; SO3*NMe3; triethylamine / 20 °C View Scheme |
- 146256-97-5
3-(tert-butoxycarbonyl-ethoxycarbonylmethyl-amino)-propionic acid ethyl ester
- 101385-93-7
3-oxo-pyrrolidine-1-carboxylic acid tert-butyl ester
| Conditions | Yield |
|---|---|
| Multi-step reaction with 2 steps 1: NaOEt / ethanol / 3 h / Heating 2: 70 percent / H2O / dimethylsulfoxide / 4 h / 120 - 130 °C View Scheme |
- 58632-95-4
2-(tert-Butoxycarbonyloxyimino)-2-phenylacetonitrile
- 101385-93-7
3-oxo-pyrrolidine-1-carboxylic acid tert-butyl ester
| Conditions | Yield |
|---|---|
| Multi-step reaction with 2 steps 1: 79 percent / Et3N / dioxane; H2O / 2 h / Ambient temperature 2: 35 percent / PCC / CH2Cl2 / 4 h / Ambient temperature View Scheme |
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Chemistry
Empirical Formula: C9H15NO3
Molecular Weight: 185.2203g/mol
Structure of 1-BOC-3-Pyrrolidinone (CAS NO.101385-93-7):
Index of Refraction: 1.486
Molar Refractivity: 46.95 cm3
Molar Volume: 163.4 cm3
Polarizability: 18.61×10-24cm3
Surface Tension: 41.2 dyne/cm
Density: 1.133 g/cm3
Flash Point: 117.6 °C
Enthalpy of Vaporization: 50.91 kJ/mol
Melting Point: 34-38 °C(lit.)
Boiling Point: 270.9 °C at 760 mmHg
Vapour Pressure: 0.00667 mmHg at 25°C
Product Categories: Amines and Anilines;Carbonyl Compounds;pharmacetical;Pyrrolidines;Pyrrole&Pyrrolidine&Pyrroline;Benzenes;CHIRAL CHEMICALS
Canonical SMILES: CC(C)(C)OC(=O)N1CCC(=O)C1
InChI: InChI=1S/C9H15NO3/c1-9(2,3)13-8(12)10-5-4-7(11)6-10/h4-6H2,1-3H3
InChIKey: JSOMVCDXPUXKIC-UHFFFAOYSA-N
Uses
Application:Used in a study of asymmetric HYDROGEN-transfer bioreduction of KETONES with Leifsonia alcohol deHYDROGENase.
Packaging:1/10 g in glass btl
Safety Profile
Hazard Codes: 
Xn,
Xi
Risk Statements: 22-41-36/37/38-20/21/22
R22:Harmful if swallowed.
R41:Risk of serious damage to the eyes.
R36/37/38:Irritating to eyes, respiratory system and skin.
R20/21/22:Harmful by inhalation, in contact with skin and if swallowed.
Safety Statements: 26-36/37/39
S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
S36/37/39:Wear suitable protective clothing, gloves and eye/face protection.
WGK Germany: 3
Hazard Note: Irritant
Specification
1-BOC-3-Pyrrolidinone , its cas register number is 101385-93-7. It also can be called 1-pyrrolidinecarboxylic acid, 3-oxo-, 1,1-dimethylethyl ester ; 2-Methyl-2-propanyl 3-oxo-1-pyrrolidinecarboxylate ; tert-Butyl 3-oxopyrrolidine-1-carboxylate ; tert-Butyl-3-oxopyrrolidin-1-carboxylat ; 1-(tert-Butoxycarbonyl)-3-pyrrolidinone ; 1-N-Boc-3-pyrrolidinone ; 1-N-boc-4-cyano-pyrrolidine-3-one .