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

• ChemBase ID: 152130
• Molecular Formular: C23H27NO4
• Molecular Mass: 381.46478
• Monoisotopic Mass: 381.19400835
• SMILES: CC(C)(C)OC(=O)N1CCCC1(C(c1ccccc1)c1ccccc1)C(=O)O
• Canonical SMILES: O=C(N1CCCC1(C(=O)O)C(c1ccccc1)c1ccccc1)OC(C)(C)C
• InChI: InChI=1S/C23H27NO4/c1-22(2,3)28-21(27)24-16-10-15-23(24,20(25)26)19(17-11-6-4-7-12-17)18-13-8-5-9-14-18/h4-9,11-14,19H,10,15-16H2,1-3H3,(H,25,26)
• InChIKey: RUBYLACKGJPIPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(tert-butoxy)carbonyl]-2-(diphenylmethyl)pyrrolidine-2-carboxylic acid
• IUPAC Traditional name: 1-(tert-butoxycarbonyl)-2-(diphenylmethyl)pyrrolidine-2-carboxylic acid
• Synonyms: 1-Boc-2-(diphenylmethyl)-2-pyrrolidinecarboxylic acid; Boc-α-(benzhydryl)-DL-proline; Boc-α-(diphenylmethyl)-DL-proline; Boc-α-(diphenylmethyl)-DL-Pro-OH; 1-Boc-2-(二苯甲基)-吡咯烷-2-羧酸; Boc-α-(二苯基甲基)-DL-脯氨酸; Boc-α-(二苯甲基)-DL-脯氨酸; Boc-α-(二苯甲基)-DL-Pro-OH

Database IDs

• CAS Number: 351002-64-7
• MDL Number: MFCD03095511
• PubChem SID: 162246275; 24858611
• PubChem CID: 5047020

CALCULATED PROPERTIES

• Acid pKa: 4.04831
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.3107617
• LogD (pH = 7.4): 1.6432124
• Log P: 4.7739205
• Molar Refractivity: 106.9583 cm^3
• Polarizability: 41.857834 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 6
• 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: ≥90% (HPLC)
• Grade: technical
• Empirical Formula (Hill Notation): C23H27NO4

DETAILS

Sigma Aldrich - 30763

Packaging
500 mg in poly bottle