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

• ChemBase ID: 794121
• Molecular Formular: C16H20FNO2
• Molecular Mass: 277.3339032
• Monoisotopic Mass: 277.14780711
• SMILES: [C@@H]1([C@@H](CN(C1)C1CCCC1)c1cc(F)ccc1)C(=O)O
• Canonical SMILES: OC(=O)[C@@H]1CN(C[C@H]1c1cccc(c1)F)C1CCCC1
• InChI: InChI=1S/C16H20FNO2/c17-12-5-3-4-11(8-12)14-9-18(10-15(14)16(19)20)13-6-1-2-7-13/h3-5,8,13-15H,1-2,6-7,9-10H2,(H,19,20)/t14-,15+/m0/s1
• InChIKey: OSNWWNXDMGWWEK-LSDHHAIUSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.5112102
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.23674029
• LogD (pH = 7.4): 0.23900685
• Log P: 0.23976853
• Molar Refractivity: 74.8112 cm^3
• Polarizability: 28.990368 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.11
• LOG S: -5.95
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 3