methyl (2R)-1-[(3-pentafluorophenoxyphenyl)carbamoyl]pyrrolidine-2-carboxylate

• ChemBase ID: 122543
• Molecular Formular: C19H15F5N2O4
• Molecular Mass: 430.325416
• Monoisotopic Mass: 430.09519807
• SMILES: c1(c(c(c(c(c1F)F)F)F)F)Oc1cc(NC(=O)N2[C@@H](C(=O)OC)CCC2)ccc1
• Canonical SMILES: COC(=O)[C@H]1CCCN1C(=O)Nc1cccc(c1)Oc1c(F)c(F)c(c(c1F)F)F
• InChI: InChI=1S/C19H15F5N2O4/c1-29-18(27)11-6-3-7-26(11)19(28)25-9-4-2-5-10(8-9)30-17-15(23)13(21)12(20)14(22)16(17)24/h2,4-5,8,11H,3,6-7H2,1H3,(H,25,28)/t11-/m1/s1
• InChIKey: XJLNUZXMNKTPNZ-LLVKDONJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2R)-1-[(3-pentafluorophenoxyphenyl)carbamoyl]pyrrolidine-2-carboxylate
• IUPAC Traditional name: methyl (2R)-1-[(3-pentafluorophenoxyphenyl)carbamoyl]pyrrolidine-2-carboxylate
• Synonyms: (R)-methyl 1-((3-(perfluorophenoxy)phenyl)carbamoyl)pyrrolidine-2-carboxylate

Database IDs

• PubChem SID: 162216896
• PubChem CID: 661677

CALCULATED PROPERTIES

• Acid pKa: 12.894576
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.7801907
• LogD (pH = 7.4): 3.7801895
• Log P: 3.7801907
• Molar Refractivity: 94.8539 cm^3
• Polarizability: 34.851658 Å^3
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true