(2S,4R)-4-benzyl-1-[(tert-butoxy)carbonyl]pyrrolidine-2-carboxylic acid

• ChemBase ID: 39111
• Molecular Formular: C17H23NO4
• Molecular Mass: 305.36882
• Monoisotopic Mass: 305.16270822
• SMILES: c1c(cccc1)C[C@H]1CN([C@@H](C1)C(=O)O)C(=O)OC(C)(C)C
• Canonical SMILES: O=C(N1C[C@@H](C[C@H]1C(=O)O)Cc1ccccc1)OC(C)(C)C
• InChI: InChI=1S/C17H23NO4/c1-17(2,3)22-16(21)18-11-13(10-14(18)15(19)20)9-12-7-5-4-6-8-12/h4-8,13-14H,9-11H2,1-3H3,(H,19,20)/t13-,14+/m1/s1
• InChIKey: JPNHKKRLLDYCIZ-KGLIPLIRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-4-benzyl-1-[(tert-butoxy)carbonyl]pyrrolidine-2-carboxylic acid
• IUPAC Traditional name: (2S,4R)-4-benzyl-1-(tert-butoxycarbonyl)pyrrolidine-2-carboxylic acid
• Synonyms: Boc-(2S,4R)-4-benzyl-pyrrolidine-2-carboxylic acid; trans-4-Benzyl-N-Boc-L-proline; 反式-4-苄基-N-Boc-L-脯氨酸

Database IDs

• MDL Number: MFCD07784045; MFCD04115780
• PubChem SID: 161002418
• PubChem CID: 2761964

CALCULATED PROPERTIES

• Acid pKa: 4.0997415
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7154075
• LogD (pH = 7.4): 0.03029545
• Log P: 3.1293972
• Molar Refractivity: 82.227 cm^3
• Polarizability: 32.284966 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false; 否

Product Information

• Purity: 95%