(3S,4R)-4-(3-fluorophenyl)-1-(2-hydroxyethyl)pyrrolidine-3-carboxylic acid

• ChemBase ID: 444896
• Molecular Formular: C13H16FNO3
• Molecular Mass: 253.2694432
• Monoisotopic Mass: 253.1114216
• SMILES: [C@@H]1([C@H](c2cc(F)ccc2)CN(C1)CCO)C(=O)O
• Canonical SMILES: OCCN1C[C@H]([C@@H](C1)c1cccc(c1)F)C(=O)O
• InChI: InChI=1S/C13H16FNO3/c14-10-3-1-2-9(6-10)11-7-15(4-5-16)8-12(11)13(17)18/h1-3,6,11-12,16H,4-5,7-8H2,(H,17,18)/t11-,12+/m0/s1
• InChIKey: ZJGOSVBSIQPJDX-NWDGAFQWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-4-(3-fluorophenyl)-1-(2-hydroxyethyl)pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4R)-4-(3-fluorophenyl)-1-(2-hydroxyethyl)pyrrolidine-3-carboxylic acid
• Synonyms: (3S*,4R*)-4-(3-fluorophenyl)-1-(2-hydroxyethyl)pyrrolidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.2913475
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.8034382
• LogD (pH = 7.4): -1.8188058
• Log P: -1.8024151
• Molar Refractivity: 64.6903 cm^3
• Polarizability: 24.868254 Å^3
• Polar Surface Area: 60.77 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.34
• LOG S: -4.26
• Polar Surface Area: 60.77 Å^2
• Rotatable Bonds: 4