benzyl 3-amino-4-fluoropyrrolidine-1-carboxylate

• ChemBase ID: 802887
• Molecular Formular: C12H15FN2O2
• Molecular Mass: 238.2581032
• Monoisotopic Mass: 238.11175595
• SMILES: N1(CC(C(C1)F)N)C(=O)OCc1ccccc1
• Canonical SMILES: FC1CN(CC1N)C(=O)OCc1ccccc1
• InChI: InChI=1S/C12H15FN2O2/c13-10-6-15(7-11(10)14)12(16)17-8-9-4-2-1-3-5-9/h1-5,10-11H,6-8,14H2
• InChIKey: AVWBDFXDXCRQCS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl 3-amino-4-fluoropyrrolidine-1-carboxylate
• IUPAC Traditional name: benzyl 3-amino-4-fluoropyrrolidine-1-carboxylate
• Synonyms: BENZYL 3-AMINO-4-FLUOROPYRROLIDINE-1-CARBOXYLATE

Database IDs

• CAS Number: 952444-02-9

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.3814555
• LogD (pH = 7.4): 0.30147448
• Log P: 1.1128432
• Molar Refractivity: 60.4169 cm^3
• Polarizability: 23.798534 Å^3
• Polar Surface Area: 55.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%