methyl 2-oxo-1,1',2,2',5',6',7',7'a-octahydrospiro[indole-3,3'-pyrrolizine]-2'-carboxylate

• ChemBase ID: 253582
• Molecular Formular: C16H18N2O3
• Molecular Mass: 286.32572
• Monoisotopic Mass: 286.13174245
• SMILES: C12(C(CC3N1CCC3)C(=O)OC)C(=O)Nc1c2cccc1
• Canonical SMILES: COC(=O)C1CC2N(C31C(=O)Nc1c3cccc1)CCC2
• InChI: InChI=1S/C16H18N2O3/c1-21-14(19)12-9-10-5-4-8-18(10)16(12)11-6-2-3-7-13(11)17-15(16)20/h2-3,6-7,10,12H,4-5,8-9H2,1H3,(H,17,20)
• InChIKey: GWGXYUQKCIFYGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-oxo-1,1',2,2',5',6',7',7'a-octahydrospiro[indole-3,3'-pyrrolizine]-2'-carboxylate
• IUPAC Traditional name: methyl 2-oxo-1',2',5',6',7',7'a-hexahydro-1H-spiro[indole-3,3'-pyrrolizine]-2'-carboxylate
• Synonyms: methyl 2-oxo-1,1',2,2',5',6',7',7a'-octahydrospiro[indole-3,3'-pyrrolizine]-2'-carboxylate

Database IDs

• CAS Number: 104680-77-5
• MDL Number: MFCD09040598
• PubChem SID: 164309492
• PubChem CID: 13586374

CALCULATED PROPERTIES

• Acid pKa: 12.499374
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.7085457
• LogD (pH = 7.4): 1.0145668
• Log P: 1.5375042
• Molar Refractivity: 78.2218 cm^3
• Polarizability: 30.05271 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.464

Product Information

• Purity: 95%