2-[(2-bromophenyl)methyl]-1-[(tert-butoxy)carbonyl]pyrrolidine-2-carboxylic acid

• ChemBase ID: 152168
• Molecular Formular: C17H22BrNO4
• Molecular Mass: 384.26488
• Monoisotopic Mass: 383.07322019
• SMILES: CC(C)(C)OC(=O)N1CCCC1(Cc1ccccc1Br)C(=O)O
• Canonical SMILES: O=C(N1CCCC1(Cc1ccccc1Br)C(=O)O)OC(C)(C)C
• InChI: InChI=1S/C17H22BrNO4/c1-16(2,3)23-15(22)19-10-6-9-17(19,14(20)21)11-12-7-4-5-8-13(12)18/h4-5,7-8H,6,9-11H2,1-3H3,(H,20,21)
• InChIKey: LRWBZPYAVUGRHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2-bromophenyl)methyl]-1-[(tert-butoxy)carbonyl]pyrrolidine-2-carboxylic acid
• IUPAC Traditional name: 2-[(2-bromophenyl)methyl]-1-(tert-butoxycarbonyl)pyrrolidine-2-carboxylic acid
• Synonyms: 1-Boc-2-(2-bromobenzyl)-2-pyrrolidinecarboxylic acid; Boc-α-(2-bromobenzyl)-DL-proline; Boc-α-(2-bromobenzyl)-DL-Pro-OH; 1-Boc-2-(2-溴苄基)-吡咯烷-2-羧酸; Boc-α-(2-溴苄基)-DL-脯氨酸; Boc-α-(2-溴苄基)-DL-Pro-OH

Database IDs

• CAS Number: 351002-85-2
• MDL Number: MFCD03095443
• PubChem SID: 24889396; 162246313
• PubChem CID: 4118626

CALCULATED PROPERTIES

• Acid pKa: 3.2630565
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8260417
• LogD (pH = 7.4): 0.61022943
• Log P: 4.0438967
• Molar Refractivity: 90.0145 cm^3
• Polarizability: 35.13152 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

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)
• Empirical Formula (Hill Notation): C17H22BrNO4

DETAILS

Sigma Aldrich - 90682

Packaging
500 mg in poly bottle