propan-2-yl 4-chloro-3-(pyrrolidine-3-amido)benzoate

• ChemBase ID: 422361
• Molecular Formular: C15H19ClN2O3
• Molecular Mass: 310.77596
• Monoisotopic Mass: 310.10842016
• SMILES: C(=O)(Nc1cc(C(=O)OC(C)C)ccc1Cl)C1CNCC1
• Canonical SMILES: CC(OC(=O)c1ccc(c(c1)NC(=O)C1CCNC1)Cl)C
• InChI: InChI=1S/C15H19ClN2O3/c1-9(2)21-15(20)10-3-4-12(16)13(7-10)18-14(19)11-5-6-17-8-11/h3-4,7,9,11,17H,5-6,8H2,1-2H3,(H,18,19)
• InChIKey: VNJDYUINUSZEDM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: propan-2-yl 4-chloro-3-(pyrrolidine-3-amido)benzoate
• IUPAC Traditional name: isopropyl 4-chloro-3-(pyrrolidine-3-amido)benzoate
• Synonyms: isopropyl 4-chloro-3-[(pyrrolidin-3-ylcarbonyl)amino]benzoate

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.375553
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.8277385
• LogD (pH = 7.4): -0.45801193
• Log P: 2.2682827
• Molar Refractivity: 82.5951 cm^3
• Polarizability: 31.55451 Å^3
• Polar Surface Area: 67.43 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.2
• LOG S: -3.34
• Polar Surface Area: 67.43 Å^2
• Rotatable Bonds: 5