1-[2-(3-methylthiophen-2-yl)ethyl]-5-oxopyrrolidine-3-carboxylic acid

• ChemBase ID: 436934
• Molecular Formular: C12H15NO3S
• Molecular Mass: 253.3174
• Monoisotopic Mass: 253.07726435
• SMILES: N1(C(=O)CC(C1)C(=O)O)CCc1c(ccs1)C
• Canonical SMILES: OC(=O)C1CC(=O)N(C1)CCc1sccc1C
• InChI: InChI=1S/C12H15NO3S/c1-8-3-5-17-10(8)2-4-13-7-9(12(15)16)6-11(13)14/h3,5,9H,2,4,6-7H2,1H3,(H,15,16)
• InChIKey: KPFQNHFRLLDWOY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(3-methylthiophen-2-yl)ethyl]-5-oxopyrrolidine-3-carboxylic acid
• IUPAC Traditional name: 1-[2-(3-methylthiophen-2-yl)ethyl]-5-oxopyrrolidine-3-carboxylic acid
• Synonyms: 1-[2-(3-methyl-2-thienyl)ethyl]-5-oxopyrrolidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• H Donor: 1
• LogD (pH = 5.5): 0.73629
• LogD (pH = 7.4): -1.0332159
• Log P: 1.4621558
• Molar Refractivity: 64.6496 cm^3
• Polarizability: 24.698946 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 4.8638897
• H Acceptors: 3

供应商提供(Chembridge)

• H Donor: 1
• Log P: 2.09
• LOG S: -2.83
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 4
• H Acceptors: 3