2-[(4-bromophenyl)methyl]-1-[(tert-butoxy)carbonyl]pyrrolidine-2-carboxylic acid

• ChemBase ID: 152131
• Molecular Formular: C17H22BrNO4
• Molecular Mass: 384.26488
• Monoisotopic Mass: 383.07322019
• SMILES: CC(C)(C)OC(=O)N1CCCC1(Cc1ccc(cc1)Br)C(=O)O
• Canonical SMILES: Brc1ccc(cc1)CC1(CCCN1C(=O)OC(C)(C)C)C(=O)O
• InChI: InChI=1S/C17H22BrNO4/c1-16(2,3)23-15(22)19-10-4-9-17(19,14(20)21)11-12-5-7-13(18)8-6-12/h5-8H,4,9-11H2,1-3H3,(H,20,21)
• InChIKey: VQWRXYZZPMLJRL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-bromophenyl)methyl]-1-[(tert-butoxy)carbonyl]pyrrolidine-2-carboxylic acid
• IUPAC Traditional name: 2-[(4-bromophenyl)methyl]-1-(tert-butoxycarbonyl)pyrrolidine-2-carboxylic acid
• Synonyms: 1-Boc-2-(4-bromobenzyl)-2-pyrrolidinecarboxylic acid; Boc-α-(4-bromobenzyl)-DL-proline; Boc-α-(4-bromobenzyl)-DL-Pro-OH; 1-Boc-2-(4-溴苄基)-吡咯烷-2-羧酸; Boc-α-(4-溴苄基)-DL-脯氨酸; Boc-α-(4-溴苄基)-DL-Pro-OH

Database IDs

• CAS Number: 336817-91-5
• MDL Number: MFCD03095429
• PubChem SID: 24890069; 162246276
• PubChem CID: 4279827

CALCULATED PROPERTIES

• Acid pKa: 3.305279
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8660525
• LogD (pH = 7.4): 0.61891913
• Log P: 4.0438967
• Molar Refractivity: 90.0145 cm^3
• Polarizability: 35.130806 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 - 94866

Packaging
500 mg in poly bottle