methyl 2-oxo-4-(propan-2-yl)pyrrolidine-3-carboxylate

• ChemBase ID: 117160
• Molecular Formular: C9H15NO3
• Molecular Mass: 185.2203
• Monoisotopic Mass: 185.10519335
• SMILES: C1(C(=O)NCC1C(C)C)C(=O)OC
• Canonical SMILES: COC(=O)C1C(=O)NCC1C(C)C
• InChI: InChI=1S/C9H15NO3/c1-5(2)6-4-10-8(11)7(6)9(12)13-3/h5-7H,4H2,1-3H3,(H,10,11)
• InChIKey: HHZXWJIRZPILAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-oxo-4-(propan-2-yl)pyrrolidine-3-carboxylate
• IUPAC Traditional name: methyl 4-isopropyl-2-oxopyrrolidine-3-carboxylate
• Synonyms: methyl 4-isopropyl-2-oxopyrrolidine-3-carboxylate

Database IDs

• PubChem SID: 162107122
• PubChem CID: 71300279

CALCULATED PROPERTIES

• Acid pKa: 8.757063
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.6306192
• LogD (pH = 7.4): 0.6123307
• Log P: 0.3975242
• Molar Refractivity: 46.9399 cm^3
• Polarizability: 18.603695 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.379

Product Information

• Purity: 95+%