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201406-78-2

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Basic Information
CAS No.: 201406-78-2
Name: Proline, 1-(phenylmethyl)-, methyl ester
Article Data: 4
Molecular Structure:
Molecular Structure of 201406-78-2 (Proline, 1-(phenylmethyl)-, methyl ester)
Formula: C13H17NO2
Molecular Weight: 219.283
Synonyms: Methyl 1-benzyl-2-pyrrolidinecarboxylate;Methyl 1-benzylprolinate;
Density: 1.12 g/cm3
Boiling Point: 292.1 °C at 760 mmHg
Flash Point: 104.8 °C
PSA: 29.54000
LogP: 1.76190
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Specification

The Proline, 1-(phenylmethyl)-, methyl ester, with the CAS registry number 201406-78-2, is also known as Methyl 1-benzyl-2-pyrrolidinecarboxylate. This chemical's molecular formula is C13H17NO2 and molecular weight is 219.28. What's more, its systematic name is methyl 1-benzylprolinate. 

Physical properties of Proline, 1-(phenylmethyl)-, methyl ester are: (1)ACD/LogP: 1.81; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.29; (4)ACD/LogD (pH 7.4): 1.37; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 5.11; (7)ACD/KOC (pH 5.5): 1.83; (8)ACD/KOC (pH 7.4): 83.95; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 29.54 Å2; (13)Index of Refraction: 1.547; (14)Molar Refractivity: 62.13 cm3; (15)Molar Volume: 195.6 cm3; (16)Polarizability: 24.63×10-24cm3; (17)Surface Tension: 44.1 dyne/cm; (18)Density: 1.12 g/cm3; (19)Flash Point: 104.8 °C; (20)Enthalpy of Vaporization: 53.16 kJ/mol; (21)Boiling Point: 292.1 °C at 760 mmHg; (22)Vapour Pressure: 0.00187 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OC)C2N(Cc1ccccc1)CCC2
(2)InChI: InChI=1S/C13H17NO2/c1-16-13(15)12-8-5-9-14(12)10-11-6-3-2-4-7-11/h2-4,6-7,12H,5,8-10H2,1H3
(3)InChIKey: NGJACAHAGMHHQT-UHFFFAOYSA-N