propan-2-yl 4-chloro-3-[(2S,4R)-4-hydroxypyrrolidine-2-amido]benzoate

• ChemBase ID: 697030
• Molecular Formular: C15H19ClN2O4
• Molecular Mass: 326.77536
• Monoisotopic Mass: 326.10333478
• SMILES: C(=O)(Nc1cc(C(=O)OC(C)C)ccc1Cl)[C@H]1NC[C@@H](C1)O
• Canonical SMILES: CC(OC(=O)c1ccc(c(c1)NC(=O)[C@H]1NC[C@@H](C1)O)Cl)C
• InChI: InChI=1S/C15H19ClN2O4/c1-8(2)22-15(21)9-3-4-11(16)12(5-9)18-14(20)13-6-10(19)7-17-13/h3-5,8,10,13,17,19H,6-7H2,1-2H3,(H,18,20)/t10-,13+/m1/s1
• InChIKey: BBTCGJQKGJLQHP-MFKMUULPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: propan-2-yl 4-chloro-3-[(2S,4R)-4-hydroxypyrrolidine-2-amido]benzoate
• IUPAC Traditional name: isopropyl 4-chloro-3-[(2S,4R)-4-hydroxypyrrolidine-2-amido]benzoate
• Synonyms: isopropyl 4-chloro-3-({[(2S,4R)-4-hydroxypyrrolidin-2-yl]carbonyl}amino)benzoate

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.935542
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.360152
• LogD (pH = 7.4): 0.23429947
• Log P: 1.5703675
• Molar Refractivity: 83.657 cm^3
• Polarizability: 32.214333 Å^3
• Polar Surface Area: 87.66 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 1.19
• LOG S: -2.6
• Polar Surface Area: 87.66 Å^2
• Rotatable Bonds: 5