methyl (2S,4R)-4-(3-cyano-5-fluorobenzamido)-1-methylpyrrolidine-2-carboxylate

• ChemBase ID: 495557
• Molecular Formular: C15H16FN3O3
• Molecular Mass: 305.3042432
• Monoisotopic Mass: 305.11756961
• SMILES: N1([C@H](C(=O)OC)C[C@@H](NC(=O)c2cc(C#N)cc(c2)F)C1)C
• Canonical SMILES: COC(=O)[C@@H]1C[C@H](CN1C)NC(=O)c1cc(F)cc(c1)C#N
• InChI: InChI=1S/C15H16FN3O3/c1-19-8-12(6-13(19)15(21)22-2)18-14(20)10-3-9(7-17)4-11(16)5-10/h3-5,12-13H,6,8H2,1-2H3,(H,18,20)/t12-,13+/m1/s1
• InChIKey: YMLYTIKBYINUCK-OLZOCXBDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S,4R)-4-(3-cyano-5-fluorobenzamido)-1-methylpyrrolidine-2-carboxylate
• IUPAC Traditional name: methyl (2S,4R)-4-(3-cyano-5-fluorobenzamido)-1-methylpyrrolidine-2-carboxylate
• Synonyms: methyl (2S,4R)-4-[(3-cyano-5-fluorobenzoyl)amino]-1-methylpyrrolidine-2-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.886368
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.44319254
• LogD (pH = 7.4): 0.8406651
• Log P: 0.8490403
• Molar Refractivity: 77.1558 cm^3
• Polarizability: 29.211006 Å^3
• Polar Surface Area: 82.43 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.35
• LOG S: -2.84
• Polar Surface Area: 82.43 Å^2
• Rotatable Bonds: 4