methyl 5-oxo-1-(propan-2-yl)pyrrolidine-3-carboxylate

• ChemBase ID: 116526
• Molecular Formular: C9H15NO3
• Molecular Mass: 185.2203
• Monoisotopic Mass: 185.10519335
• SMILES: N1(C(=O)CC(C1)C(=O)OC)C(C)C
• Canonical SMILES: COC(=O)C1CC(=O)N(C1)C(C)C
• InChI: InChI=1S/C9H15NO3/c1-6(2)10-5-7(4-8(10)11)9(12)13-3/h6-7H,4-5H2,1-3H3
• InChIKey: VEDZQKXBBVWZHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-oxo-1-(propan-2-yl)pyrrolidine-3-carboxylate
• IUPAC Traditional name: methyl 1-isopropyl-5-oxopyrrolidine-3-carboxylate
• Synonyms: methyl 1-isopropyl-5-oxopyrrolidine-3-carboxylate

Database IDs

• CAS Number: 59857-84-0
• MDL Number: MFCD11053005
• PubChem SID: 162101790
• PubChem CID: 20372066

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.05800431
• LogD (pH = 7.4): -0.058004227
• Log P: -0.058004223
• Molar Refractivity: 47.177 cm^3
• Polarizability: 18.603695 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -0.133

Product Information

• Purity: 95+%