1-[(tert-butoxy)carbonyl]-2-[(3-chlorophenyl)methyl]pyrrolidine-2-carboxylic acid

• ChemBase ID: 152164
• Molecular Formular: C17H22ClNO4
• Molecular Mass: 339.81388
• Monoisotopic Mass: 339.12373587
• SMILES: CC(C)(C)OC(=O)N1CCCC1(Cc1cccc(c1)Cl)C(=O)O
• Canonical SMILES: Clc1cccc(c1)CC1(CCCN1C(=O)OC(C)(C)C)C(=O)O
• InChI: InChI=1S/C17H22ClNO4/c1-16(2,3)23-15(22)19-9-5-8-17(19,14(20)21)11-12-6-4-7-13(18)10-12/h4,6-7,10H,5,8-9,11H2,1-3H3,(H,20,21)
• InChIKey: KLTFJXPAPHYWKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(tert-butoxy)carbonyl]-2-[(3-chlorophenyl)methyl]pyrrolidine-2-carboxylic acid
• IUPAC Traditional name: 1-(tert-butoxycarbonyl)-2-[(3-chlorophenyl)methyl]pyrrolidine-2-carboxylic acid
• Synonyms: 1-Boc-2-(3-chlorobenzyl)-2-pyrrolidinecarboxylic acid; Boc-α-(3-chlorobenzyl)-DL-proline; Boc-α-(3-chlorobenzyl)-DL-Pro-OH; 1-Boc-2-(3-氯苄基)-吡咯烷-2-羧酸; Boc-α-(3-氯苄基)-DL-脯氨酸; Boc-α-(3-氯苄基)-DL-Pro-OH

Database IDs

• CAS Number: 351002-87-4
• MDL Number: MFCD03095445
• PubChem SID: 24889398; 162246309
• PubChem CID: 5102537

CALCULATED PROPERTIES

• Acid pKa: 3.8841922
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.258253
• LogD (pH = 7.4): 0.6575022
• Log P: 3.8791885
• Molar Refractivity: 87.1965 cm^3
• Polarizability: 34.189495 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 - 90684

Packaging
500 mg in poly bottle