(3S,4R)-1-(3-ethoxypropanoyl)-4-(3-fluorophenyl)pyrrolidine-3-carboxylic acid

• ChemBase ID: 383783
• Molecular Formular: C16H20FNO4
• Molecular Mass: 309.3327032
• Monoisotopic Mass: 309.13763635
• SMILES: [C@@H]1([C@@H](CN(C1)C(=O)CCOCC)c1cc(F)ccc1)C(=O)O
• Canonical SMILES: CCOCCC(=O)N1C[C@H]([C@@H](C1)C(=O)O)c1cccc(c1)F
• InChI: InChI=1S/C16H20FNO4/c1-2-22-7-6-15(19)18-9-13(14(10-18)16(20)21)11-4-3-5-12(17)8-11/h3-5,8,13-14H,2,6-7,9-10H2,1H3,(H,20,21)/t13-,14+/m0/s1
• InChIKey: YKSHCUQBMCJMSO-UONOGXRCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-1-(3-ethoxypropanoyl)-4-(3-fluorophenyl)pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4R)-1-(3-ethoxypropanoyl)-4-(3-fluorophenyl)pyrrolidine-3-carboxylic acid
• Synonyms: (3S*,4R*)-1-(3-ethoxypropanoyl)-4-(3-fluorophenyl)pyrrolidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.127203
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.12511711
• LogD (pH = 7.4): -1.8189512
• Log P: 1.2626911
• Molar Refractivity: 78.5706 cm^3
• Polarizability: 30.179699 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.81
• LOG S: -3.0
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 6