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

• ChemBase ID: 297955
• Molecular Formular: C17H22FNO4
• Molecular Mass: 323.3592832
• Monoisotopic Mass: 323.15328641
• SMILES: CC(C)(C)OC(=O)N1C[C@@H](C[C@H]1C(=O)O)Cc1cccc(c1)F
• Canonical SMILES: Fc1cccc(c1)C[C@@H]1C[C@H](N(C1)C(=O)OC(C)(C)C)C(=O)O
• InChI: InChI=1S/C17H22FNO4/c1-17(2,3)23-16(22)19-10-12(9-14(19)15(20)21)7-11-5-4-6-13(18)8-11/h4-6,8,12,14H,7,9-10H2,1-3H3,(H,20,21)/t12-,14+/m1/s1
• InChIKey: FOHLSHFPNQQVND-OCCSQVGLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-1-[(tert-butoxy)carbonyl]-4-[(3-fluorophenyl)methyl]pyrrolidine-2-carboxylic acid
• IUPAC Traditional name: (2S,4R)-1-(tert-butoxycarbonyl)-4-[(3-fluorophenyl)methyl]pyrrolidine-2-carboxylic acid
• Synonyms: trans-N-Boc-4-(3-fluorobenzyl)-L-proline; 反式-N-Boc-4-(3-氟苄基)-L-脯氨酸

Database IDs

• MDL Number: MFCD16658814
• PubChem SID: 180683486
• PubChem CID: 2761969

CALCULATED PROPERTIES

• Acid pKa: 3.9519176
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7164028
• LogD (pH = 7.4): 0.08610291
• Log P: 3.272099
• Molar Refractivity: 82.4434 cm^3
• Polarizability: 32.007187 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 95%