methyl 1-[(3,4-dichlorophenyl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylate

• ChemBase ID: 41336
• Molecular Formular: C13H14Cl2N2O4
• Molecular Mass: 333.16726
• Monoisotopic Mass: 332.0330623
• SMILES: N1(C(=O)Nc2cc(c(cc2)Cl)Cl)C(C(=O)OC)CC(C1)O
• Canonical SMILES: COC(=O)C1CC(CN1C(=O)Nc1ccc(c(c1)Cl)Cl)O
• InChI: InChI=1S/C13H14Cl2N2O4/c1-21-12(19)11-5-8(18)6-17(11)13(20)16-7-2-3-9(14)10(15)4-7/h2-4,8,11,18H,5-6H2,1H3,(H,16,20)
• InChIKey: APXIFYRYSQKXML-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 1-[(3,4-dichlorophenyl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylate
• IUPAC Traditional name: methyl 1-[(3,4-dichlorophenyl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylate
• Synonyms: Methyl 1-[(3,4-dichloroanilino)carbonyl]-4-hydroxy-2-pyrrolidinecarboxylate

Database IDs

• MDL Number: MFCD00202783
• PubChem SID: 162046099
• PubChem CID: 2763907

CALCULATED PROPERTIES

• Acid pKa: 13.029119
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.6267856
• LogD (pH = 7.4): 1.6267847
• Log P: 1.6267856
• Molar Refractivity: 78.4586 cm^3
• Polarizability: 30.181496 Å^3
• Polar Surface Area: 78.87 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 175 - 177 °C; 175-177°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%