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

• ChemBase ID: 350987
• Molecular Formular: C15H20FNO3
• Molecular Mass: 281.3226032
• Monoisotopic Mass: 281.14272173
• SMILES: [C@@H]1([C@H](c2cc(F)ccc2)CN(C1)CCOCC)C(=O)O
• Canonical SMILES: CCOCCN1C[C@H]([C@@H](C1)C(=O)O)c1cccc(c1)F
• InChI: InChI=1S/C15H20FNO3/c1-2-20-7-6-17-9-13(14(10-17)15(18)19)11-4-3-5-12(16)8-11/h3-5,8,13-14H,2,6-7,9-10H2,1H3,(H,18,19)/t13-,14+/m0/s1
• InChIKey: JJINLJJHHABPRB-UONOGXRCSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.466422
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.8044494
• LogD (pH = 7.4): -0.81350887
• Log P: -0.8025257
• Molar Refractivity: 74.1901 cm^3
• Polarizability: 28.596844 Å^3
• Polar Surface Area: 49.77 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: 1.89
• LOG S: -4.94
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 6