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  • 1,2-Pyrrolidinedicarboxylicacid, 2-(phenylmethyl)-, 1-(1,1-dimethylethyl) ester, (2R)
Name:1,2-Pyrrolidinedicarboxylicacid, 2-(phenylmethyl)-, 1-(1,1-dimethylethyl) ester, (2R)
CAS No:706806-60-2

PRODUCT DESCRIPTION

【Name】
1,2-Pyrrolidinedicarboxylicacid, 2-(phenylmethyl)-, 1-(1,1-dimethylethyl) ester, (2R)-
【Iupac name】
(2R)-2-benzyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-
carboxylic acid
【CAS Registry number】
706806-60-2
【Synonyms】
(R)-2-BENZYL-1-BOC-2-PYRROLIDINECARBOXYLIC ACID
BOC-ALPHA-BENZYL L-PROLINE
BOC-(R)-ALPHA-BENZYL-PROLINE
BOC-(R)-ALPHA-BENZYL-PRO-OH
Boc-(R)-a-Benzyl-proline
boc-(r)-α-benzyl-pro-oh
(R)-2-Benzyl-1-Boc-2-pyrrolidinecarboxylic acid, Boc-α-benzyl L-proline
【Molecular Formula】
C17H23 N O4 (Products with the same molecular formula)
【Molecular Weight】
305.37
【Inchi】
InChI=1/C17H23NO4/c1-16(2,3)22-15(21)18-11-7-10-17(18,14(19)20)12-13-8-5-4-6-9-13/h4-6,8-9H,7,10-12H2,1-3H3,(H,19,20)/t17-/m1/s1
【Canonical SMILES】
CC(C)(C)OC(=O)N1CCCC1(CC2=CC=CC=C2)C(=O)O
【Isomers smiles】
CC(C)(C)OC(=O)N1CCC[C@@]1(CC2=CC=CC=C2)C(=O)O
【MOL File】
706806-60-2.mol

Chemical and Physical Properties

【Density】
1.193g/cm3
【Boiling Point】
443.1°C at 760 mmHg
【Refractive Index】
1.553
【Flash Point】
221.8°C
【Computed Properties】
Molecular Weight:305.36882 [g/mol]
Molecular Formula:C17H23NO4
XLogP3-AA:3
H-Bond Donor:1
H-Bond Acceptor:4
Rotatable Bond Count:5
Exact Mass:305.162708
MonoIsotopic Mass:305.162708
Topological Polar Surface Area:66.8
Heavy Atom Count:22
Formal Charge:0
Complexity:423
Isotope Atom Count:0
Defined Atom Stereocenter Count:1
Undefined Atom Stereocenter Count:0
Defined Bond Stereocenter Count:0
Undefined Bond Stereocenter Count:0
Covalently-Bonded Unit Count:1
Feature 3D Acceptor Count:3
Feature 3D Anion Count:1
Feature 3D Hydrophobe Count:1
Feature 3D Ring Count:2
Effective Rotor Count:7
Conformer Sampling RMSD:0.8
CID Conformer Count:20

Safety and Handling

【Hazard Codes】
Xn: Harmful;
【Risk Statements】
22
【Safety Statements 】
Hazard Codes XnRisk Statements 22WGK Germany 3 F 10-21

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