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

• ChemBase ID: 139219
• Molecular Formular: C17H23NO4
• Molecular Mass: 305.36882
• Monoisotopic Mass: 305.16270822
• SMILES: CC(C)(C)OC(=O)N1CCCC1(Cc1ccccc1)C(=O)O
• Canonical SMILES: O=C(N1CCCC1(Cc1ccccc1)C(=O)O)OC(C)(C)C
• InChI: InChI=1S/C17H23NO4/c1-16(2,3)22-15(21)18-11-7-10-17(18,14(19)20)12-13-8-5-4-6-9-13/h4-6,8-9H,7,10-12H2,1-3H3,(H,19,20)
• InChIKey: JUUNPRGYFCIXSM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 351002-72-7
• MDL Number: MFCD03095483
• PubChem SID: 24877702; 162233467
• PubChem CID: 5056297

CALCULATED PROPERTIES

• Acid pKa: 4.0428867
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8067911
• LogD (pH = 7.4): 0.14118712
• Log P: 3.2751439
• Molar Refractivity: 82.3917 cm^3
• Polarizability: 32.284683 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%
• Empirical Formula (Hill Notation): C17H23NO4

DETAILS

Sigma Aldrich - 52969

Packaging
500 mg in poly bottle