(2S,4R)-1-[(tert-butoxy)carbonyl]-4-[(3,4-difluorophenyl)methyl]pyrrolidine-2-carboxylic acid

• ChemBase ID: 135879
• Molecular Formular: C17H21F2NO4
• Molecular Mass: 341.3497464
• Monoisotopic Mass: 341.1438646
• SMILES: CC(C)(C)OC(=O)N1C[C@@H](C[C@H]1C(=O)O)Cc1ccc(c(c1)F)F
• Canonical SMILES: O=C(N1C[C@@H](C[C@H]1C(=O)O)Cc1ccc(c(c1)F)F)OC(C)(C)C
• InChI: InChI=1S/C17H21F2NO4/c1-17(2,3)24-16(23)20-9-11(8-14(20)15(21)22)6-10-4-5-12(18)13(19)7-10/h4-5,7,11,14H,6,8-9H2,1-3H3,(H,21,22)/t11-,14+/m1/s1
• InChIKey: XWPPSCLTPIAQRJ-RISCZKNCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-1-[(tert-butoxy)carbonyl]-4-[(3,4-difluorophenyl)methyl]pyrrolidine-2-carboxylic acid
• IUPAC Traditional name: (2S,4R)-1-(tert-butoxycarbonyl)-4-[(3,4-difluorophenyl)methyl]pyrrolidine-2-carboxylic acid
• Synonyms: (2S,4R)-1-Boc-4-(3,4-difluorobenzyl)-2-pyrrolidinecarboxylic acid; Boc-(R)-4-(3,4-difluorobenzyl)-L-proline; (2S,4R)-1-Boc-4-(3,4-二氟苄基)-吡咯烷-2-羧酸; Boc-(R)-4-(3,4-二氟苄基)-L-脯氨酸

Database IDs

• MDL Number: MFCD06659424
• PubChem SID: 24865215; 162230150
• PubChem CID: 2762023

CALCULATED PROPERTIES

• Acid pKa: 3.784329
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6974683
• LogD (pH = 7.4): 0.14529175
• Log P: 3.414801
• Molar Refractivity: 82.6598 cm^3
• Polarizability: 31.774612 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: ≥97.0% (HPLC)
• Empirical Formula (Hill Notation): C17H21F2NO4