methyl 2-(3-amino-2-oxopyrrolidin-1-yl)thiophene-3-carboxylate

• ChemBase ID: 285768
• Molecular Formular: C10H12N2O3S
• Molecular Mass: 240.27888
• Monoisotopic Mass: 240.05686325
• SMILES: N1(c2c(C(=O)OC)ccs2)C(=O)C(CC1)N
• Canonical SMILES: COC(=O)c1ccsc1N1CCC(C1=O)N
• InChI: InChI=1S/C10H12N2O3S/c1-15-10(14)6-3-5-16-9(6)12-4-2-7(11)8(12)13/h3,5,7H,2,4,11H2,1H3
• InChIKey: DXKAWRKZGXAWQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(3-amino-2-oxopyrrolidin-1-yl)thiophene-3-carboxylate
• IUPAC Traditional name: methyl 2-(3-amino-2-oxopyrrolidin-1-yl)thiophene-3-carboxylate
• Synonyms: methyl 2-(3-amino-2-oxopyrrolidin-1-yl)thiophene-3-carboxylate

Database IDs

• MDL Number: MFCD21602630
• PubChem SID: 180671299
• PubChem CID: 72120571

CALCULATED PROPERTIES

• Acid pKa: 17.607103
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.3558085
• LogD (pH = 7.4): -0.6880727
• Log P: 0.20119838
• Molar Refractivity: 58.3293 cm^3
• Polarizability: 22.88565 Å^3
• Polar Surface Area: 72.63 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 88 - 90°C
• Hydrophobicity(logP): 0.747

Product Information

• Purity: 95%