5-[(3S)-3-acetamidopyrrolidine-1-carbonyl]thiophene-2-carboxylic acid

• ChemBase ID: 594652
• Molecular Formular: C12H14N2O4S
• Molecular Mass: 282.31556
• Monoisotopic Mass: 282.06742794
• SMILES: c1(sc(cc1)C(=O)O)C(=O)N1C[C@@H](NC(=O)C)CC1
• Canonical SMILES: CC(=O)N[C@H]1CCN(C1)C(=O)c1ccc(s1)C(=O)O
• InChI: InChI=1S/C12H14N2O4S/c1-7(15)13-8-4-5-14(6-8)11(16)9-2-3-10(19-9)12(17)18/h2-3,8H,4-6H2,1H3,(H,13,15)(H,17,18)/t8-/m0/s1
• InChIKey: AROJQKVZJJERIM-QMMMGPOBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(3S)-3-acetamidopyrrolidine-1-carbonyl]thiophene-2-carboxylic acid
• IUPAC Traditional name: 5-[(3S)-3-acetamidopyrrolidine-1-carbonyl]thiophene-2-carboxylic acid
• Synonyms: 5-{[(3S)-3-(acetylamino)pyrrolidin-1-yl]carbonyl}thiophene-2-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.2930677
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.2452343
• LogD (pH = 7.4): -3.4833553
• Log P: -0.055793397
• Molar Refractivity: 68.8202 cm^3
• Polarizability: 25.896774 Å^3
• Polar Surface Area: 86.71 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.46
• LOG S: -2.18
• Polar Surface Area: 86.71 Å^2
• Rotatable Bonds: 3