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

• ChemBase ID: 152119
• Molecular Formular: C17H22ClNO4
• Molecular Mass: 339.81388
• Monoisotopic Mass: 339.12373587
• SMILES: CC(C)(C)OC(=O)N1CCCC1(Cc1ccccc1Cl)C(=O)O
• Canonical SMILES: O=C(N1CCCC1(Cc1ccccc1Cl)C(=O)O)OC(C)(C)C
• InChI: InChI=1S/C17H22ClNO4/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: WNUHKLSUIDCUPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 351002-86-3
• MDL Number: MFCD03095444
• PubChem SID: 24889397; 162246264
• PubChem CID: 5051740

CALCULATED PROPERTIES

• Acid pKa: 3.883976
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2580447
• LogD (pH = 7.4): 0.6573925
• Log P: 3.8791885
• Molar Refractivity: 87.1965 cm^3
• Polarizability: 34.191986 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): C17H22ClNO4

DETAILS

Sigma Aldrich - 90683

Packaging
500 mg in poly bottle