methyl (2S)-1-[2-(2-methoxyphenoxy)ethyl]pyrrolidine-2-carboxylate

• ChemBase ID: 575987
• Molecular Formular: C15H21NO4
• Molecular Mass: 279.33154
• Monoisotopic Mass: 279.14705816
• SMILES: N1([C@H](C(=O)OC)CCC1)CCOc1c(OC)cccc1
• Canonical SMILES: COC(=O)[C@@H]1CCCN1CCOc1ccccc1OC
• InChI: InChI=1S/C15H21NO4/c1-18-13-7-3-4-8-14(13)20-11-10-16-9-5-6-12(16)15(17)19-2/h3-4,7-8,12H,5-6,9-11H2,1-2H3/t12-/m0/s1
• InChIKey: FKHGKCWDNPFTCL-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S)-1-[2-(2-methoxyphenoxy)ethyl]pyrrolidine-2-carboxylate
• IUPAC Traditional name: methyl (2S)-1-[2-(2-methoxyphenoxy)ethyl]pyrrolidine-2-carboxylate
• Synonyms: methyl (2S)-1-[2-(2-methoxyphenoxy)ethyl]pyrrolidine-2-carboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.9261656
• LogD (pH = 7.4): 1.8723418
• Log P: 1.9181789
• Molar Refractivity: 75.1435 cm^3
• Polarizability: 29.828829 Å^3
• Polar Surface Area: 48.0 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.52
• LOG S: -2.39
• Polar Surface Area: 48.0 Å^2
• Rotatable Bonds: 7