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1,2-Pyrrolidinedicarboxylicacid, 4-chloro-, 1-(1,1-dimethylethyl) 2-methyl ester, (2S,4S)-

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1,2-Pyrrolidinedicarboxylicacid, 4-chloro-, 1-(1,1-dimethylethyl) 2-methyl ester, (2S,4S)-

EINECS N/A
CAS No. 169032-99-9 Density 1.2g/cm3
PSA 55.84000 LogP 1.71410
Solubility N/A Melting Point N/A
Formula C11H18ClNO4 Boiling Point 332.4 °C at 760 mmHg
Molecular Weight 263.7179 Flash Point 154.9 °C
Transport Information N/A Appearance N/A
Safety Risk Codes N/A
Molecular Structure Molecular Structure of 169032-99-9 ((2S,4S)-1-tert-butyl 2-methyl 4-chloropyrrolidine-1,2-dicarboxylate) Hazard Symbols N/A
Synonyms

1,2-Pyrrolidinedicarboxylicacid, 4-chloro-, 1-(1,1-dimethylethyl) 2-methyl ester, (2S-cis)-;

Article Data 10

1,2-Pyrrolidinedicarboxylicacid, 4-chloro-, 1-(1,1-dimethylethyl) 2-methyl ester, (2S,4S)- Specification

The 1,2-Pyrrolidinedicarboxylicacid, 4-chloro-, 1-(1,1-dimethylethyl) 2-methyl ester, (2S,4S)-, with CAS registry number 169032-99-9, has the systematic name of 1-tert-butyl 2-methyl (2S,4S)-4-chloropyrrolidine-1,2-dicarboxylate. And the chemical formula of this chemical is C11H18ClNO4.

Physical properties of 1,2-Pyrrolidinedicarboxylicacid, 4-chloro-, 1-(1,1-dimethylethyl) 2-methyl ester, (2S,4S)-: (1)ACD/LogP: 1.02; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.02; (4)ACD/LogD (pH 7.4): 1.02; (5)ACD/BCF (pH 5.5): 3.49; (6)ACD/BCF (pH 7.4): 3.49; (7)ACD/KOC (pH 5.5): 85.18; (8)ACD/KOC (pH 7.4): 85.18; (9)#H bond acceptors: 5; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 55.84 Å2; (13)Index of Refraction: 1.492; (14)Molar Refractivity: 63.32 cm3; (15)Molar Volume: 218 cm3; (16)Polarizability: 25.1×10-24cm3; (17)Surface Tension: 40.3 dyne/cm; (18)Density: 1.2 g/cm3; (19)Flash Point: 154.9 °C; (20)Enthalpy of Vaporization: 57.52 kJ/mol; (21)Boiling Point: 332.4 °C at 760 mmHg; (22)Vapour Pressure: 0.000146 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OC(C)(C)C)N1[C@H](C(=O)OC)C[C@H](Cl)C1
(2)InChI: InChI=1/C11H18ClNO4/c1-11(2,3)17-10(15)13-6-7(12)5-8(13)9(14)16-4/h7-8H,5-6H2,1-4H3/t7-,8-/m0/s1
(3)InChIKey: XNKQYQOTERJNHJ-YUMQZZPRBK
(4)Std. InChI: InChI=1S/C11H18ClNO4/c1-11(2,3)17-10(15)13-6-7(12)5-8(13)9(14)16-4/h7-8H,5-6H2,1-4H3/t7-,8-/m0/s1
(5)Std. InChIKey: XNKQYQOTERJNHJ-YUMQZZPRSA-N

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