N-((S)-1-Benzylpyrrolidin-3-yl)acetamide supplier

Name
(S)-(-)-1-BENZYL-3-ACETAMIDOPYRROLIDINE
EINECS
CAS No. 114636-30-5
Article Data2
CAS DataBase
Density 1.1 g/cm³
Solubility
Melting Point 44-46 °C
Formula C₁₃H₁₈N₂O
Boiling Point 387.3 °C at 760 mmHg
Molecular Weight 218.299
Flash Point 188 °C
Transport Information
Appearance white or cream-colored solid
Safety 22-24/25
Risk Codes
Molecular Structure
Hazard Symbols
Synonyms Acetamide,N-[1-(phenylmethyl)-3-pyrrolidinyl]-, (S)-;(3S)-(-)-1-Benzyl-3-acetamidopyrrolidine;
PSA 32.34000
LogP 1.72580

Synthetic route

: 108-24-7
acetic anhydride

: 114636-29-2
(3S)-3-azido-1-(phenylmethyl)pyrrolidine

A: 114636-33-8
(R)-N-(1-benzylpyrrolidine-3-yl)acetamide

B: 114636-30-5
(S)-(-)-1-benzyl-3-acetylaminopyrrolidine

Conditions

Conditions	Yield
With pyridine; hydrogen; triethylamine 1.) methanol, 4 atm, room temperature, 4 h, 2.) room temperature, 16 h; Yield given. Multistep reaction. Yields of byproduct given. Title compound not separated from byproducts;

...Expand

: 108-24-7
acetic anhydride

: 114715-38-7
(3S)-1-benzyl-3-pyrrolidinamine

: 114636-30-5
(S)-(-)-1-benzyl-3-acetylaminopyrrolidine

Conditions

Conditions	Yield
With pyridine Yield given;

: 131852-53-4
(S)-1-benzyl-3-(tert-butoxycarbonylamino)pyrrolidine

: 114636-30-5
(S)-(-)-1-benzyl-3-acetylaminopyrrolidine

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1: CF3CO2H / CH2Cl2 2: pyridine View Scheme

: 101385-90-4, 101930-07-8, 101979-03-7, 775-15-5
(R)-N-benzyl-3-hydroxypyrrolidine

: 114636-30-5
(S)-(-)-1-benzyl-3-acetylaminopyrrolidine

Conditions

Conditions	Yield
Multi-step reaction with 3 steps 1: 84 percent / triethylamine / CH2Cl2 / 1.) 0 deg C, 20 min, 2.) room temperature, 1.5 h 2: 87 percent / tetra-n-butylammonium azide / acetonitrile / 1 h / 65 °C 3: 1.) hydrogen, 2.) pyridine, triethylamine / 1.) methanol, 4 atm, room temperature, 4 h, 2.) room temperature, 16 h View Scheme

: 114715-35-4
(R)-3-methanesulfonyloxy-1-(phenylmethyl)-pyrrolidine

: 114636-30-5
(S)-(-)-1-benzyl-3-acetylaminopyrrolidine

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1: 87 percent / tetra-n-butylammonium azide / acetonitrile / 1 h / 65 °C 2: 1.) hydrogen, 2.) pyridine, triethylamine / 1.) methanol, 4 atm, room temperature, 4 h, 2.) room temperature, 16 h View Scheme

N-((S)-1-Benzylpyrrolidin-3-yl)acetamide Specification

The systematic name of N-((S)-1-Benzylpyrrolidin-3-yl)acetamide is N-[(3S)-1-benzylpyrrolidin-3-yl]acetamide. With the CAS registry number 114636-30-5, it is also named as (S)-(-)-1-Benzyl-3-acetylaminopyrrolidine. The product's molecular formula is C₁₃H₁₈N₂O and its molecular weight is 218.29. In addition, it is white or cream-colored solid, and should be stored in closed, cool and dry warehouse.

The other characteristics of N-((S)-1-Benzylpyrrolidin-3-yl)acetamide can be summarized as: (1)ACD/LogP: 0.64; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -2.06; (4)ACD/LogD (pH 7.4): -0.42; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 4.6; (9)H bond acceptors: 3; (10)H bond donors: 1; (11)Freely Rotating Bonds: 3; (12)Index of Refraction: 1.566; (13)Molar Refractivity: 64.74 cm³; (14)Molar Volume: 198.2 cm³; (15)Surface Tension: 44.5 dyne/cm; (16)Density: 1.1 g/cm³; (17)Flash Point: 188 °C; (18)Melting Point: 44-46 °C; (19)Enthalpy of Vaporization: 63.63 kJ/mol; (20)Boiling Point: 387.3 °C at 760 mmHg; (21)Vapour Pressure: 3.33E-06 mmHg at 25 °C.

When you are using this chemical, please be cautious about it as the following: when you use it, please do not breathe dust and avoid contact with skin and eyes. Moreover, please avoid contact with heat, sparks, flame, strong oxidants, strong reducing agents and acid.

People can use the following data to convert to the molecule structure.
(1)SMILES:O=C(N[C@H]2CCN(Cc1ccccc1)C2)C
(2)InChI:InChI=1/C13H18N2O/c1-11(16)14-13-7-8-15(10-13)9-12-5-3-2-4-6-12/h2-6,13H,7-10H2,1H3,(H,14,16)/t13-/m0/s1
(3)InChIKey:CMSWETNAAPYFSH-ZDUSSCGKBD
(4)Std. InChI:InChI=1S/C13H18N2O/c1-11(16)14-13-7-8-15(10-13)9-12-5-3-2-4-6-12/h2-6,13H,7-10H2,1H3,(H,14,16)/t13-/m0/s1
(5)Std. InChIKey:CMSWETNAAPYFSH-ZDUSSCGKSA-N

Product Name

(S)-(-)-1-BENZYL-3-ACETAMIDOPYRROLIDINE

Synthetic route

N-((S)-1-Benzylpyrrolidin-3-yl)acetamide Specification

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