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72180-24-6

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Basic Information
CAS No.: 72180-24-6
Name: （2S,4R)-1-benzyl-2-methyl-4-fluoropyrrolidine-1,2-dicarboxy
Article Data: 1
Molecular Structure:
Molecular Structure of 72180-24-6 (（2S,4R)-1-benzyl-2-methyl-4-fluoropyrrolidine-1,2-dicarboxy)
Formula: C14H16FNO4
Molecular Weight: 281.28
Synonyms: 1,2-Pyrrolidinedicarboxylicacid, 4-fluoro-, 2-methyl 1-(phenylmethyl) ester, (2S-trans)- (9CI);O1-benzyl O2-methyl (2S,4R)-4-fluoropyrrolidine-1,2-dicarboxylate;(2S,4R)-1-benzyl-2-methyl-4-fluoropyrrolidine-1,2-dicarboxylate;
Density: 1.267 g/cm3
Boiling Point: 382.901 °C at 760 mmHg
Flash Point: 185.372 °C
PSA: 55.84000
LogP: 1.84650
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Specification

The 1,2-Pyrrolidinedicarboxylicacid, 4-fluoro-, 2-methyl 1-(phenylmethyl) ester, (2S,4R)-, with the CAS registry number 72180-24-6, is also known as (2S,4R)-1-Benzyl-2-methyl-4-fluoropyrrolidine-1,2-dicarboxylate. This chemical's molecular formula is C14H16FNO4 and molecular weight is 281.28. What's more, its systematic name is O1-benzyl O2-methyl (2S,4R)-4-fluoropyrrolidine-1,2-dicarboxylate.

Physical properties of 1,2-Pyrrolidinedicarboxylicacid, 4-fluoro-, 2-methyl 1-(phenylmethyl) ester, (2S,4R)- are: (1)ACD/LogP: 2.12; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.121; (4)ACD/LogD (pH 7.4): 2.121; (5)ACD/BCF (pH 5.5): 24.103; (6)ACD/BCF (pH 7.4): 24.103; (7)ACD/KOC (pH 5.5): 339.547; (8)ACD/KOC (pH 7.4): 339.547; (9)#H bond acceptors: 5; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 55.84 Å2; (13)Index of Refraction: 1.538; (14)Molar Refractivity: 69.424 cm3; (15)Molar Volume: 221.955 cm3; (16)Polarizability: 27.522×10-24 cm3; (17)Surface Tension: 45.701 dyne/cm; (18)Density: 1.267 g/cm3; (19)Flash Point: 185.372 °C; (20)Enthalpy of Vaporization: 63.137 kJ/mol; (21)Boiling Point: 382.901 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: COC(=O)[C@@H]1C[C@H](CN1C(=O)OCc2ccccc2)F
(2)InChI: InChI=1/C14H16FNO4/c1-19-13(17)12-7-11(15)8-16(12)14(18)20-9-10-5-3-2-4-6-10/h2-6,11-12H,7-9H2,1H3/t11-,12+/m1/s1
(3)InChIKey: FDPGMTFRBRCTSR-NEPJUHHUBT