benzyl 2-[(3R,8aS)-1,4-dioxo-octahydropyrrolo[1,2-a]piperazin-3-yl]acetate

• ChemBase ID: 219614
• Molecular Formular: C16H18N2O4
• Molecular Mass: 302.32512
• Monoisotopic Mass: 302.12665707
• SMILES: N12C(=O)[C@H](NC(=O)[C@@H]1CCC2)CC(=O)OCc1ccccc1
• Canonical SMILES: O=C(C[C@H]1NC(=O)[C@H]2N(C1=O)CCC2)OCc1ccccc1
• InChI: InChI=1S/C16H18N2O4/c19-14(22-10-11-5-2-1-3-6-11)9-12-16(21)18-8-4-7-13(18)15(20)17-12/h1-3,5-6,12-13H,4,7-10H2,(H,17,20)/t12-,13+/m1/s1
• InChIKey: LQYOPYUDQGMXTH-OLZOCXBDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl 2-[(3R,8aS)-1,4-dioxo-octahydropyrrolo[1,2-a]piperazin-3-yl]acetate
• IUPAC Traditional name: benzyl 2-[(3R,8aS)-1,4-dioxo-hexahydropyrrolo[1,2-a]piperazin-3-yl]acetate

Database IDs

• PubChem SID: 164275524
• PubChem CID: 6502026

CALCULATED PROPERTIES

• Acid pKa: 10.955785
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.4281815
• LogD (pH = 7.4): 0.42807585
• Log P: 0.42818284
• Molar Refractivity: 77.701 cm^3
• Polarizability: 30.513569 Å^3
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds