Acetamide,N-[(3S)-1-(phenylmethyl)-3-pyrrolidinyl]- (114636-30-5)

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