methyl (2S,4R)-4-(2-methylpropanamido)-1-{[3-(trifluoromethyl)phenyl]methyl}pyrrolidine-2-carboxylate

• ChemBase ID: 319314
• Molecular Formular: C18H23F3N2O3
• Molecular Mass: 372.3820296
• Monoisotopic Mass: 372.16607727
• SMILES: N1([C@H](C(=O)OC)C[C@@H](NC(=O)C(C)C)C1)Cc1cc(C(F)(F)F)ccc1
• Canonical SMILES: COC(=O)[C@@H]1C[C@H](CN1Cc1cccc(c1)C(F)(F)F)NC(=O)C(C)C
• InChI: InChI=1S/C18H23F3N2O3/c1-11(2)16(24)22-14-8-15(17(25)26-3)23(10-14)9-12-5-4-6-13(7-12)18(19,20)21/h4-7,11,14-15H,8-10H2,1-3H3,(H,22,24)/t14-,15+/m1/s1
• InChIKey: VHGDCUMTLWBVHM-CABCVRRESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S,4R)-4-(2-methylpropanamido)-1-{[3-(trifluoromethyl)phenyl]methyl}pyrrolidine-2-carboxylate
• IUPAC Traditional name: methyl (2S,4R)-4-(2-methylpropanamido)-1-{[3-(trifluoromethyl)phenyl]methyl}pyrrolidine-2-carboxylate
• Synonyms: methyl (4R)-4-(isobutyrylamino)-1-[3-(trifluoromethyl)benzyl]-L-prolinate

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.994442
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.7418659
• LogD (pH = 7.4): 2.840497
• Log P: 2.8419116
• Molar Refractivity: 90.335 cm^3
• Polarizability: 34.476913 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.96
• LOG S: -3.92
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 4