benzyl (2S,4S)-2-{[(dimethylcarbamoyl)amino]methyl}-4-fluoropyrrolidine-1-carboxylate

• ChemBase ID: 713053
• Molecular Formular: C16H22FN3O3
• Molecular Mass: 323.3625832
• Monoisotopic Mass: 323.1645198
• SMILES: N1(C(=O)OCc2ccccc2)[C@@H](C[C@@H](C1)F)CNC(=O)N(C)C
• Canonical SMILES: F[C@H]1C[C@H](N(C1)C(=O)OCc1ccccc1)CNC(=O)N(C)C
• InChI: InChI=1S/C16H22FN3O3/c1-19(2)15(21)18-9-14-8-13(17)10-20(14)16(22)23-11-12-6-4-3-5-7-12/h3-7,13-14H,8-11H2,1-2H3,(H,18,21)/t13-,14-/m0/s1
• InChIKey: OLSPTJBZTWIFMS-KBPBESRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl (2S,4S)-2-{[(dimethylcarbamoyl)amino]methyl}-4-fluoropyrrolidine-1-carboxylate
• IUPAC Traditional name: benzyl (2S,4S)-2-{[(dimethylcarbamoyl)amino]methyl}-4-fluoropyrrolidine-1-carboxylate
• Synonyms: benzyl (2S,4S)-2-({[(dimethylamino)carbonyl]amino}methyl)-4-fluoropyrrolidine-1-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.745267
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.1054561
• LogD (pH = 7.4): 1.1054561
• Log P: 1.1054561
• Molar Refractivity: 83.1962 cm^3
• Polarizability: 32.024582 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.42
• LOG S: -2.77
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 5