2-benzyl 1-tert-butyl (2S,4R)-4-[(2-bromophenyl)methyl]-5-oxopyrrolidine-1,2-dicarboxylate

• ChemBase ID: 157869
• Molecular Formular: C24H26BrNO5
• Molecular Mass: 488.37094
• Monoisotopic Mass: 487.09943494
• SMILES: CC(C)(C)OC(=O)N1[C@@H](C[C@H](C1=O)Cc1ccccc1Br)C(=O)OCc1ccccc1
• Canonical SMILES: O=C(N1[C@@H](C[C@H](C1=O)Cc1ccccc1Br)C(=O)OCc1ccccc1)OC(C)(C)C
• InChI: InChI=1S/C24H26BrNO5/c1-24(2,3)31-23(29)26-20(22(28)30-15-16-9-5-4-6-10-16)14-18(21(26)27)13-17-11-7-8-12-19(17)25/h4-12,18,20H,13-15H2,1-3H3/t18-,20+/m1/s1
• InChIKey: GWLBCILLRNVUEY-QUCCMNQESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-benzyl 1-tert-butyl (2S,4R)-4-[(2-bromophenyl)methyl]-5-oxopyrrolidine-1,2-dicarboxylate
• IUPAC Traditional name: 2-benzyl 1-tert-butyl (2S,4R)-4-[(2-bromophenyl)methyl]-5-oxopyrrolidine-1,2-dicarboxylate
• Synonyms: (4R)-Boc-4-(2-bromobenzyl)-L-pyroglutamic acid benzyl ester; Benzyl (2S,4R)-1-Boc-4-(2-bromobenzyl)-5-oxo-2-pyrrolidinecarboxylate; (4R)-Boc-4-(2-bromobenzyl)-Pyr-OBzl; (2S,4R)-1-Boc-4-(2-溴苄基)-5-氧代吡咯烷-2-羧酸酯; (4R)-Boc-4-(2-溴苄基)-L-焦谷氨酸苄酯; (4R)-Boc-4-(2-溴苄基)-Pyr-OBzl

Database IDs

• CAS Number: 402586-55-4
• MDL Number: MFCD16660338
• PubChem SID: 162252005; 24886699
• PubChem CID: 16218494

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.532668
• LogD (pH = 7.4): 5.532668
• Log P: 5.532668
• Molar Refractivity: 119.3579 cm^3
• Polarizability: 46.81148 Å^3
• Polar Surface Area: 72.91 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥96.0% (HPLC)
• Grade: purum
• Empirical Formula (Hill Notation): C24H26BrNO5