methyl 5-(4-fluorophenyl)pyrrolidine-2-carboxylate

• ChemBase ID: 796030
• Molecular Formular: C12H14FNO2
• Molecular Mass: 223.2434632
• Monoisotopic Mass: 223.10085691
• SMILES: N1C(CCC1c1ccc(cc1)F)C(=O)OC
• Canonical SMILES: COC(=O)C1CCC(N1)c1ccc(cc1)F
• InChI: InChI=1S/C12H14FNO2/c1-16-12(15)11-7-6-10(14-11)8-2-4-9(13)5-3-8/h2-5,10-11,14H,6-7H2,1H3
• InChIKey: GBWSFQSMXWNQKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-(4-fluorophenyl)pyrrolidine-2-carboxylate
• IUPAC Traditional name: methyl 5-(4-fluorophenyl)pyrrolidine-2-carboxylate
• Synonyms: methyl 5-(4-fluorophenyl)pyrrolidine-2-carboxylate

Database IDs

• CAS Number: 1312804-28-6

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.73862684
• LogD (pH = 7.4): 1.8941257
• Log P: 1.9756948
• Molar Refractivity: 57.3326 cm^3
• Polarizability: 22.616966 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%