(3R,7R,8aS)-3-benzyl-1,4-dioxo-octahydropyrrolo[1,2-a]piperazin-7-yl benzoate

• ChemBase ID: 219782
• Molecular Formular: C21H20N2O4
• Molecular Mass: 364.3945
• Monoisotopic Mass: 364.14230713
• SMILES: N12C(=O)[C@H](NC(=O)[C@@H]1C[C@H](C2)OC(=O)c1ccccc1)Cc1ccccc1
• Canonical SMILES: O=C(c1ccccc1)O[C@@H]1C[C@@H]2N(C1)C(=O)[C@H](NC2=O)Cc1ccccc1
• InChI: InChI=1S/C21H20N2O4/c24-19-18-12-16(27-21(26)15-9-5-2-6-10-15)13-23(18)20(25)17(22-19)11-14-7-3-1-4-8-14/h1-10,16-18H,11-13H2,(H,22,24)/t16-,17-,18+/m1/s1
• InChIKey: CCNVUYNCAXIZSY-KURKYZTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,7R,8aS)-3-benzyl-1,4-dioxo-octahydropyrrolo[1,2-a]piperazin-7-yl benzoate
• IUPAC Traditional name: (3R,7R,8aS)-3-benzyl-1,4-dioxo-hexahydropyrrolo[1,2-a]piperazin-7-yl benzoate

Database IDs

• PubChem SID: 164275692
• PubChem CID: 6502030

CALCULATED PROPERTIES

• Acid pKa: 10.875093
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2035546
• LogD (pH = 7.4): 2.2034273
• Log P: 2.2035563
• Molar Refractivity: 98.0428 cm^3
• Polarizability: 38.205097 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