methyl 1-(4-fluorobenzoyl)-4-hydroxypyrrolidine-2-carboxylate

• ChemBase ID: 41321
• Molecular Formular: C13H14FNO4
• Molecular Mass: 267.2529632
• Monoisotopic Mass: 267.09068615
• SMILES: N1(C(=O)c2ccc(cc2)F)C(C(=O)OC)CC(C1)O
• Canonical SMILES: COC(=O)C1CC(CN1C(=O)c1ccc(cc1)F)O
• InChI: InChI=1S/C13H14FNO4/c1-19-13(18)11-6-10(16)7-15(11)12(17)8-2-4-9(14)5-3-8/h2-5,10-11,16H,6-7H2,1H3
• InChIKey: QSNFIHUMOVLUQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 1-(4-fluorobenzoyl)-4-hydroxypyrrolidine-2-carboxylate
• IUPAC Traditional name: methyl 1-(4-fluorobenzoyl)-4-hydroxypyrrolidine-2-carboxylate
• Synonyms: Methyl 1-[(4-fluorophenyl)carbonyl]-4-hydroxypyrrolidine-2-carboxylate; Methyl 1-(4-fluorobenzoyl)-4-hydroxypyrrolidine-2-carboxylate 97%; methyl 1-[(4-fluorophenyl)carbonyl]-4-hydroxypyrrolidine-2-carboxylate; Methyl 1-(4-fluorobenzoyl)-4-hydroxy-2-pyrrolidinecarboxylate

Database IDs

• MDL Number: MFCD00202776
• PubChem SID: 162046084
• PubChem CID: 2775383

CALCULATED PROPERTIES

• Acid pKa: 14.794079
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.50787354
• LogD (pH = 7.4): 0.50787365
• Log P: 0.50787365
• Molar Refractivity: 64.6041 cm^3
• Polarizability: 24.680044 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 150 - 152 °C; 150-152°C; 151 - 152°C
• Hydrophobicity(logP): 0.624

Safety Information

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

Product Information

• Purity: >95%; 95%