1-[(tert-butoxy)carbonyl]-2-[(4-fluorophenyl)methyl]pyrrolidine-2-carboxylic acid

• ChemBase ID: 152641
• Molecular Formular: C17H22FNO4
• Molecular Mass: 323.3592832
• Monoisotopic Mass: 323.15328641
• SMILES: CC(C)(C)OC(=O)N1CCCC1(Cc1ccc(cc1)F)C(=O)O
• Canonical SMILES: Fc1ccc(cc1)CC1(CCCN1C(=O)OC(C)(C)C)C(=O)O
• InChI: InChI=1S/C17H22FNO4/c1-16(2,3)23-15(22)19-10-4-9-17(19,14(20)21)11-12-5-7-13(18)8-6-12/h5-8H,4,9-11H2,1-3H3,(H,20,21)
• InChIKey: AWTXCFLBYUGCEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(tert-butoxy)carbonyl]-2-[(4-fluorophenyl)methyl]pyrrolidine-2-carboxylic acid
• IUPAC Traditional name: 1-(tert-butoxycarbonyl)-2-[(4-fluorophenyl)methyl]pyrrolidine-2-carboxylic acid
• Synonyms: Boc-α-(4-fluorobenzyl)-DL-proline; Boc-α-(4-fluorobenzyl)-DL-Pro-OH; Boc-α-(4-氟苄基)-DL-脯氨酸; Boc-α-(4-氟苄基)-DL-Pro-OH

Database IDs

• CAS Number: 351002-78-3
• MDL Number: MFCD03095461
• PubChem SID: 162246785; 24886640
• PubChem CID: 3618054

CALCULATED PROPERTIES

• Acid pKa: 3.8952837
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8076043
• LogD (pH = 7.4): 0.20182434
• Log P: 3.4178457
• Molar Refractivity: 82.6081 cm^3
• Polarizability: 32.006924 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): C17H22FNO4

DETAILS

Sigma Aldrich - 74082

Packaging
500 mg in poly bottle