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

• ChemBase ID: 297987
• Molecular Formular: C17H22FNO4
• Molecular Mass: 323.3592832
• Monoisotopic Mass: 323.15328641
• SMILES: CC(C)(C)OC(=O)N1CCC[C@@]1(Cc1ccccc1F)C(=O)O
• Canonical SMILES: O=C(N1CCC[C@@]1(Cc1ccccc1F)C(=O)O)OC(C)(C)C
• InChI: InChI=1S/C17H22FNO4/c1-16(2,3)23-15(22)19-10-6-9-17(19,14(20)21)11-12-7-4-5-8-13(12)18/h4-5,7-8H,6,9-11H2,1-3H3,(H,20,21)/t17-/m1/s1
• InChIKey: JHRPTZRVQXTAPK-QGZVFWFLSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06795524
• PubChem SID: 180683518
• PubChem CID: 2761826

CALCULATED PROPERTIES

• Acid pKa: 3.895475
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8077887
• LogD (pH = 7.4): 0.20192267
• Log P: 3.4178457
• Molar Refractivity: 82.6081 cm^3
• Polarizability: 32.006824 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 152-154°C
• Optical Rotation: +113 (c=1 in ethanol)

Safety Information

• European Hazard Symbols: X
• Risk Statements: 22
• Safety Statements: 36
• TSCA Listed: 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H301
• GHS Precautionary statements: P264-P270-P301+P310-P321-P405-P501A

Product Information

• Purity: 95%